N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide

C15H12ClN5O4 — CID 174324092

IUPACN-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(Cl)n(CC#Cc2cnc(=O)[nH]c2)c(=O)n(C)c1=O
InChIInChI=1S/C15H12ClN5O4/c1-3-10(22)19-11-12(16)21(15(25)20(2)13(11)23)6-4-5-9-7-17-14(24)18-8-9/h3,7-8H,1,6H2,2H3,(H,19,22)(H,17,18,24)
InChIKeyPQRKZXYEXVSYQV-UHFFFAOYSA-N
MW361.75 g/mol
LogP-0.54
Rot. Bonds3

About N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide

N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide (PubChem CID 174324092) has the molecular formula C15H12ClN5O4 and a molecular weight of 361.75 g/mol. Its IUPAC name is N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide
PubChem CID174324092
Molecular FormulaC15H12ClN5O4
Molecular Weight361.75 g/mol
Exact Mass361.06
IUPAC NameN-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(Cl)n(CC#Cc2cnc(=O)[nH]c2)c(=O)n(C)c1=O
InChIInChI=1S/C15H12ClN5O4/c1-3-10(22)19-11-12(16)21(15(25)20(2)13(11)23)6-4-5-9-7-17-14(24)18-8-9/h3,7-8H,1,6H2,2H3,(H,19,22)(H,17,18,24)
InChIKeyPQRKZXYEXVSYQV-UHFFFAOYSA-N
XLogP-0.54
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]prop-2-ynamide
CID 174323752
N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide
CID 174323753
N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide
CID 174324078
N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
CID 174324305
N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide
CID 146283065
N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide
CID 174323900
N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide
CID 153321158
N-(2-oxo-1H-pyrimidin-6-yl)prop-2-enamide
CID 151290170
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
CID 146283134
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
CID 90436889
N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide
CID 146246805
N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[6-[(2,4-difluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155680320

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide (CID 174324092) is N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide is C=CC(=O)Nc1c(Cl)n(CC#Cc2cnc(=O)[nH]c2)c(=O)n(C)c1=O.
What is the InChIKey of N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is PQRKZXYEXVSYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O4/c1-3-10(22)19-11-12(16)21(15(25)20(2)13(11)23)6-4-5-9-7-17-14(24)18-8-9/h3,7-8H,1,6H2,2H3,(H,19,22)(H,17,18,24).
What are the key properties of N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide?
N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 361.75 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 174324092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).