methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate

C18H21N5O3 — CID 30466117

IUPACmethyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate
SMILESCOC(=O)C[C@@H]1CN=C(Nc2nc(C)c3cc(C)c(C)cc3n2)NC1=O
InChIInChI=1S/C18H21N5O3/c1-9-5-13-11(3)20-18(21-14(13)6-10(9)2)23-17-19-8-12(16(25)22-17)7-15(24)26-4/h5-6,12H,7-8H2,1-4H3,(H2,19,20,21,22,23,25)/t12-/m1/s1
InChIKeyAOEVDAVDACHBLZ-GFCCVEGCSA-N
MW355.40 g/mol
LogP1.63
Rot. Bonds3

About methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate

methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate (PubChem CID 30466117) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate
PubChem CID30466117
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Namemethyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate
SMILESCOC(=O)C[C@@H]1CN=C(Nc2nc(C)c3cc(C)c(C)cc3n2)NC1=O
InChIInChI=1S/C18H21N5O3/c1-9-5-13-11(3)20-18(21-14(13)6-10(9)2)23-17-19-8-12(16(25)22-17)7-15(24)26-4/h5-6,12H,7-8H2,1-4H3,(H2,19,20,21,22,23,25)/t12-/m1/s1
InChIKeyAOEVDAVDACHBLZ-GFCCVEGCSA-N
XLogP1.63
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate (CID 30466117) is methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate is COC(=O)C[C@@H]1CN=C(Nc2nc(C)c3cc(C)c(C)cc3n2)NC1=O.
What is the InChIKey of methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate?
The InChIKey is AOEVDAVDACHBLZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-9-5-13-11(3)20-18(21-14(13)6-10(9)2)23-17-19-8-12(16(25)22-17)7-15(24)26-4/h5-6,12H,7-8H2,1-4H3,(H2,19,20,21,22,23,25)/t12-/m1/s1.
What are the key properties of methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate?
methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate has a molecular weight of 355.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5R)-6-oxo-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-4,5-dihydro-1H-pyrimidin-5-yl]acetate is sourced from PubChem (CID 30466117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).