2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one

C48H52Cl2N6O6 — CID 142331840

IUPAC2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cc([C@H]2CC2Cc2cccc(C(COCc3cc(=O)[nH]c(Nc4cccc(Cl)c4C)n3)OCC(C)C)c2)cc1Nc1nc(COCC(O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C48H52Cl2N6O6/c1-28(2)23-62-44(27-61-25-37-22-45(58)55-47(51-37)53-41-15-9-14-39(49)29(41)3)33-13-8-10-31(16-33)17-34-18-38(34)35-19-40(50)30(4)42(20-35)54-48-52-36(21-46(59)56-48)24-60-26-43(57)32-11-6-5-7-12-32/h5-16,19-22,28,34,38,43-44,57H,17-18,23-27H2,1-4H3,(H2,51,53,55,58)(H2,52,54,56,59)/t34?,38-,43?,44?/m0/s1
InChIKeyWEQSKPHRUQRWBD-PNGGJQSUSA-N
MW879.89 g/mol
LogP9.79
Rot. Bonds20

About 2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one

2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one (PubChem CID 142331840) has the molecular formula C48H52Cl2N6O6 and a molecular weight of 879.89 g/mol. Its IUPAC name is 2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
PubChem CID142331840
Molecular FormulaC48H52Cl2N6O6
Molecular Weight879.89 g/mol
Exact Mass878.33
IUPAC Name2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cc([C@H]2CC2Cc2cccc(C(COCc3cc(=O)[nH]c(Nc4cccc(Cl)c4C)n3)OCC(C)C)c2)cc1Nc1nc(COCC(O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C48H52Cl2N6O6/c1-28(2)23-62-44(27-61-25-37-22-45(58)55-47(51-37)53-41-15-9-14-39(49)29(41)3)33-13-8-10-31(16-33)17-34-18-38(34)35-19-40(50)30(4)42(20-35)54-48-52-36(21-46(59)56-48)24-60-26-43(57)32-11-6-5-7-12-32/h5-16,19-22,28,34,38,43-44,57H,17-18,23-27H2,1-4H3,(H2,51,53,55,58)(H2,52,54,56,59)/t34?,38-,43?,44?/m0/s1
InChIKeyWEQSKPHRUQRWBD-PNGGJQSUSA-N
XLogP9.79
TPSA163.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.89
LogP ≤ 59.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one (CID 142331840) is 2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one is Cc1c(Cl)cc([C@H]2CC2Cc2cccc(C(COCc3cc(=O)[nH]c(Nc4cccc(Cl)c4C)n3)OCC(C)C)c2)cc1Nc1nc(COCC(O)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
The InChIKey is WEQSKPHRUQRWBD-PNGGJQSUSA-N. The full InChI is InChI=1S/C48H52Cl2N6O6/c1-28(2)23-62-44(27-61-25-37-22-45(58)55-47(51-37)53-41-15-9-14-39(49)29(41)3)33-13-8-10-31(16-33)17-34-18-38(34)35-19-40(50)30(4)42(20-35)54-48-52-36(21-46(59)56-48)24-60-26-43(57)32-11-6-5-7-12-32/h5-16,19-22,28,34,38,43-44,57H,17-18,23-27H2,1-4H3,(H2,51,53,55,58)(H2,52,54,56,59)/t34?,38-,43?,44?/m0/s1.
What are the key properties of 2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one has a molecular weight of 879.89 g/mol, XLogP of 9.79, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 142331840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).