(2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid

C14H11ClN4O3 — CID 126483632

IUPAC(2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid
SMILESC=CC(=O)Nc1cccc(N(C(=O)O)c2ccnc(Cl)n2)c1
InChIInChI=1S/C14H11ClN4O3/c1-2-12(20)17-9-4-3-5-10(8-9)19(14(21)22)11-6-7-16-13(15)18-11/h2-8H,1H2,(H,17,20)(H,21,22)
InChIKeyXGEZYUITJPNYNE-UHFFFAOYSA-N
MW318.72 g/mol
LogP3.07
Rot. Bonds4

About (2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid

(2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid (PubChem CID 126483632) has the molecular formula C14H11ClN4O3 and a molecular weight of 318.72 g/mol. Its IUPAC name is (2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid.

Molecular Properties

Compound Name(2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid
PubChem CID126483632
Molecular FormulaC14H11ClN4O3
Molecular Weight318.72 g/mol
Exact Mass318.05
IUPAC Name(2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid
SMILESC=CC(=O)Nc1cccc(N(C(=O)O)c2ccnc(Cl)n2)c1
InChIInChI=1S/C14H11ClN4O3/c1-2-12(20)17-9-4-3-5-10(8-9)19(14(21)22)11-6-7-16-13(15)18-11/h2-8H,1H2,(H,17,20)(H,21,22)
InChIKeyXGEZYUITJPNYNE-UHFFFAOYSA-N
XLogP3.07
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid
CID 126483642
(4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
CID 126496672
[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
CID 126496603
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 175049108
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N-[3-[hydroxy(phenyl)methyl]phenyl]prop-2-enamide
CID 139541646
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 158579981
N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide
CID 148985533
N-[4-[2-(3-chloroanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491494
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606

Frequently Asked Questions

What is the IUPAC name of (2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid?
The IUPAC name of (2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid (CID 126483632) is (2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid.
What is the SMILES notation for (2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid?
The canonical SMILES for (2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid is C=CC(=O)Nc1cccc(N(C(=O)O)c2ccnc(Cl)n2)c1.
What is the InChIKey of (2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid?
The InChIKey is XGEZYUITJPNYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3/c1-2-12(20)17-9-4-3-5-10(8-9)19(14(21)22)11-6-7-16-13(15)18-11/h2-8H,1H2,(H,17,20)(H,21,22).
What are the key properties of (2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid?
(2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid has a molecular weight of 318.72 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloropyrimidin-4-yl)-[3-(prop-2-enoylamino)phenyl]carbamic acid is sourced from PubChem (CID 126483632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).