[4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid

C18H16ClN5O4 — CID 18613334

IUPAC[4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid
SMILESCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2ccnc(C#N)c2)cc1Cl
InChIInChI=1S/C18H16ClN5O4/c1-24(2)15-7-14(23-18(27)28)13(6-12(15)19)22-17(26)8-16(25)10-3-4-21-11(5-10)9-20/h3-7,23H,8H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyYMVGXNVOSUJDAD-UHFFFAOYSA-N
MW401.81 g/mol
LogP2.97
Rot. Bonds6

About [4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid

[4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid (PubChem CID 18613334) has the molecular formula C18H16ClN5O4 and a molecular weight of 401.81 g/mol. Its IUPAC name is [4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid
PubChem CID18613334
Molecular FormulaC18H16ClN5O4
Molecular Weight401.81 g/mol
Exact Mass401.09
IUPAC Name[4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid
SMILESCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2ccnc(C#N)c2)cc1Cl
InChIInChI=1S/C18H16ClN5O4/c1-24(2)15-7-14(23-18(27)28)13(6-12(15)19)22-17(26)8-16(25)10-3-4-21-11(5-10)9-20/h3-7,23H,8H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyYMVGXNVOSUJDAD-UHFFFAOYSA-N
XLogP2.97
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 18613459
[2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid
CID 22448687
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
CID 18613412
[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22317607
tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate
CID 86586807
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257
[5-chloro-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317163
4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile
CID 170645061
[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317461
2-cyano-N-(2,4-dichlorophenyl)pyridine-4-carboxamide
CID 112523952
[4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 18613172
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid?
The IUPAC name of [4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid (CID 18613334) is [4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid.
What is the SMILES notation for [4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid?
The canonical SMILES for [4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid is CN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2ccnc(C#N)c2)cc1Cl.
What is the InChIKey of [4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid?
The InChIKey is YMVGXNVOSUJDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O4/c1-24(2)15-7-14(23-18(27)28)13(6-12(15)19)22-17(26)8-16(25)10-3-4-21-11(5-10)9-20/h3-7,23H,8H2,1-2H3,(H,22,26)(H,27,28).
What are the key properties of [4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid?
[4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid has a molecular weight of 401.81 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid is sourced from PubChem (CID 18613334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).