methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate

C21H25N5O4 — CID 50924589

IUPACmethyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H25N5O4/c1-21(2,29)14-7-5-13(6-8-14)15-11-16-17(19(27)26(3)12-24-16)18(25-15)22-9-10-23-20(28)30-4/h5-8,11-12,29H,9-10H2,1-4H3,(H,22,25)(H,23,28)
InChIKeyTUAVFHJAKULFBY-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.99
Rot. Bonds6

About methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate

methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate (PubChem CID 50924589) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate
PubChem CID50924589
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Namemethyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H25N5O4/c1-21(2,29)14-7-5-13(6-8-14)15-11-16-17(19(27)26(3)12-24-16)18(25-15)22-9-10-23-20(28)30-4/h5-8,11-12,29H,9-10H2,1-4H3,(H,22,25)(H,23,28)
InChIKeyTUAVFHJAKULFBY-UHFFFAOYSA-N
XLogP1.99
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one
CID 159984128
5-(2-hydroxyethylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50924117
7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one
CID 66958842
methyl N-[(2S)-1-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]-1-iodopropan-2-yl]carbamate
CID 66959609
5-(cyclopropylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 58093049
2-(dimethylamino)ethyl-dihydroxy-[4-[5-(2-methoxyethylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]phenyl]azanium
CID 123485347
7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one
CID 58093197
7-[4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959337
7-[4-(methoxymethyl)phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959304
5-[[(2S)-2-aminopropyl]amino]-7-(3,4-dimethoxyphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 58092930
N-[1-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propan-2-yl]-2-methoxyacetamide
CID 77211542
7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66958855

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate (CID 50924589) is methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate is COC(=O)NCCNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate?
The InChIKey is TUAVFHJAKULFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-21(2,29)14-7-5-13(6-8-14)15-11-16-17(19(27)26(3)12-24-16)18(25-15)22-9-10-23-20(28)30-4/h5-8,11-12,29H,9-10H2,1-4H3,(H,22,25)(H,23,28).
What are the key properties of methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate?
methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate is sourced from PubChem (CID 50924589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).