N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide

C13H15FN4O — CID 134446366

IUPACN-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide
SMILESC=CC(=O)NC1=C(NC2CC=NC=N2)[C@@H](F)CC=C1
InChIInChI=1S/C13H15FN4O/c1-2-12(19)17-10-5-3-4-9(14)13(10)18-11-6-7-15-8-16-11/h2-3,5,7-9,11,18H,1,4,6H2,(H,17,19)/t9-,11?/m0/s1
InChIKeyRVPBEFISVUNSEV-FTNKSUMCSA-N
MW262.29 g/mol
LogP1.22
Rot. Bonds4

About N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide

N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide (PubChem CID 134446366) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide
PubChem CID134446366
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC NameN-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide
SMILESC=CC(=O)NC1=C(NC2CC=NC=N2)[C@@H](F)CC=C1
InChIInChI=1S/C13H15FN4O/c1-2-12(19)17-10-5-3-4-9(14)13(10)18-11-6-7-15-8-16-11/h2-3,5,7-9,11,18H,1,4,6H2,(H,17,19)/t9-,11?/m0/s1
InChIKeyRVPBEFISVUNSEV-FTNKSUMCSA-N
XLogP1.22
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.22
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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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide?
The IUPAC name of N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide (CID 134446366) is N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide is C=CC(=O)NC1=C(NC2CC=NC=N2)[C@@H](F)CC=C1.
What is the InChIKey of N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide?
The InChIKey is RVPBEFISVUNSEV-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H15FN4O/c1-2-12(19)17-10-5-3-4-9(14)13(10)18-11-6-7-15-8-16-11/h2-3,5,7-9,11,18H,1,4,6H2,(H,17,19)/t9-,11?/m0/s1.
What are the key properties of N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide?
N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide has a molecular weight of 262.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-(4,5-dihydropyrimidin-4-ylamino)-3-fluorocyclohexa-1,5-dien-1-yl]prop-2-enamide is sourced from PubChem (CID 134446366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).