2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide

C24H23N5O4 — CID 25007275

IUPAC2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide
SMILESCc1c(CC(=O)NCc2ccc(COc3nccc(N)n3)cc2)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C24H23N5O4/c1-14-18-7-6-17(25)10-20(18)33-23(31)19(14)11-22(30)28-12-15-2-4-16(5-3-15)13-32-24-27-9-8-21(26)29-24/h2-10H,11-13,25H2,1H3,(H,28,30)(H2,26,27,29)
InChIKeyWMPPXSZGINGDED-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.49
Rot. Bonds7

About 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide

2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide (PubChem CID 25007275) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide
PubChem CID25007275
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide
SMILESCc1c(CC(=O)NCc2ccc(COc3nccc(N)n3)cc2)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C24H23N5O4/c1-14-18-7-6-17(25)10-20(18)33-23(31)19(14)11-22(30)28-12-15-2-4-16(5-3-15)13-32-24-27-9-8-21(26)29-24/h2-10H,11-13,25H2,1H3,(H,28,30)(H2,26,27,29)
InChIKeyWMPPXSZGINGDED-UHFFFAOYSA-N
XLogP2.49
TPSA146.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
CID 102440671
7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007
N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 86657016
N-[(2,4-dimethoxyphenyl)methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6236159
4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide
CID 166082845
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 23606134

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide?
The IUPAC name of 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide (CID 25007275) is 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide is Cc1c(CC(=O)NCc2ccc(COc3nccc(N)n3)cc2)c(=O)oc2cc(N)ccc12.
What is the InChIKey of 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide?
The InChIKey is WMPPXSZGINGDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-14-18-7-6-17(25)10-20(18)33-23(31)19(14)11-22(30)28-12-15-2-4-16(5-3-15)13-32-24-27-9-8-21(26)29-24/h2-10H,11-13,25H2,1H3,(H,28,30)(H2,26,27,29).
What are the key properties of 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide?
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide has a molecular weight of 445.48 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide is sourced from PubChem (CID 25007275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).