methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate

C21H25N5O5 — CID 66891764

IUPACmethyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nc(-c2ccc(OC)c(OC)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H25N5O5/c1-12(24-21(28)31-5)10-22-19-18-15(23-11-26(2)20(18)27)9-14(25-19)13-6-7-16(29-3)17(8-13)30-4/h6-9,11-12H,10H2,1-5H3,(H,22,25)(H,24,28)/t12-/m0/s1
InChIKeyQMDJRONWBSQQMP-LBPRGKRZSA-N
MW427.46 g/mol
LogP2.17
Rot. Bonds7

About methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate (PubChem CID 66891764) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate
PubChem CID66891764
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Namemethyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nc(-c2ccc(OC)c(OC)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H25N5O5/c1-12(24-21(28)31-5)10-22-19-18-15(23-11-26(2)20(18)27)9-14(25-19)13-6-7-16(29-3)17(8-13)30-4/h6-9,11-12H,10H2,1-5H3,(H,22,25)(H,24,28)/t12-/m0/s1
InChIKeyQMDJRONWBSQQMP-LBPRGKRZSA-N
XLogP2.17
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate (CID 66891764) is methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nc(-c2ccc(OC)c(OC)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
The InChIKey is QMDJRONWBSQQMP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-12(24-21(28)31-5)10-22-19-18-15(23-11-26(2)20(18)27)9-14(25-19)13-6-7-16(29-3)17(8-13)30-4/h6-9,11-12H,10H2,1-5H3,(H,22,25)(H,24,28)/t12-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate has a molecular weight of 427.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 66891764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).