2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one

C27H28ClN5O2 — CID 150403621

IUPAC2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1ccc(COc2ccc(-c3cc(=O)[nH]c(-c4cc(CNCC(C)C)ccc4Cl)n3)cn2)cn1
InChIInChI=1S/C27H28ClN5O2/c1-17(2)12-29-13-19-6-8-23(28)22(10-19)27-32-24(11-25(34)33-27)21-7-9-26(31-15-21)35-16-20-5-4-18(3)30-14-20/h4-11,14-15,17,29H,12-13,16H2,1-3H3,(H,32,33,34)
InChIKeyKRVAZYJYZFLJRV-UHFFFAOYSA-N
MW490.01 g/mol
LogP5.18
Rot. Bonds9

About 2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one

2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one (PubChem CID 150403621) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one
PubChem CID150403621
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Name2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1ccc(COc2ccc(-c3cc(=O)[nH]c(-c4cc(CNCC(C)C)ccc4Cl)n3)cn2)cn1
InChIInChI=1S/C27H28ClN5O2/c1-17(2)12-29-13-19-6-8-23(28)22(10-19)27-32-24(11-25(34)33-27)21-7-9-26(31-15-21)35-16-20-5-4-18(3)30-14-20/h4-11,14-15,17,29H,12-13,16H2,1-3H3,(H,32,33,34)
InChIKeyKRVAZYJYZFLJRV-UHFFFAOYSA-N
XLogP5.18
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.01
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one (CID 150403621) is 2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one is Cc1ccc(COc2ccc(-c3cc(=O)[nH]c(-c4cc(CNCC(C)C)ccc4Cl)n3)cn2)cn1.
What is the InChIKey of 2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one?
The InChIKey is KRVAZYJYZFLJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-17(2)12-29-13-19-6-8-23(28)22(10-19)27-32-24(11-25(34)33-27)21-7-9-26(31-15-21)35-16-20-5-4-18(3)30-14-20/h4-11,14-15,17,29H,12-13,16H2,1-3H3,(H,32,33,34).
What are the key properties of 2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one?
2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one has a molecular weight of 490.01 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 150403621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).