(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide

C18H13N5O2 — CID 108842954

IUPAC(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ncccn1)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C18H13N5O2/c19-10-12(11-22-18-20-8-3-9-21-18)17(25)23-15-6-1-5-14-13(15)4-2-7-16(14)24/h1-9,11,24H,(H,23,25)(H,20,21,22)/b12-11-
InChIKeyHQUDGTSXWSSEJT-QXMHVHEDSA-N
MW331.34 g/mol
LogP2.79
Rot. Bonds4

About (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide

(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide (PubChem CID 108842954) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide
PubChem CID108842954
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ncccn1)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C18H13N5O2/c19-10-12(11-22-18-20-8-3-9-21-18)17(25)23-15-6-1-5-14-13(15)4-2-7-16(14)24/h1-9,11,24H,(H,23,25)(H,20,21,22)/b12-11-
InChIKeyHQUDGTSXWSSEJT-QXMHVHEDSA-N
XLogP2.79
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(2-hydroxyphenyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108855249
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyridin-2-ylmethylamino)prop-2-enamide
CID 108842938
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843158
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843063
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108842806
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843062
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843121
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843034
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843074
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820969
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(3-methoxyanilino)prop-2-enamide
CID 108842945

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide (CID 108842954) is (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide is N#C/C(=C/Nc1ncccn1)C(=O)Nc1cccc2c(O)cccc12.
What is the InChIKey of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide?
The InChIKey is HQUDGTSXWSSEJT-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H13N5O2/c19-10-12(11-22-18-20-8-3-9-21-18)17(25)23-15-6-1-5-14-13(15)4-2-7-16(14)24/h1-9,11,24H,(H,23,25)(H,20,21,22)/b12-11-.
What are the key properties of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide?
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide has a molecular weight of 331.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108842954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).