5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one

C16H17ClFN5O — CID 142309308

IUPAC5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one
SMILESCC1CCC(=Nc2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CNC1
InChIInChI=1S/C16H17ClFN5O/c1-9-2-3-11(8-19-7-9)21-15-13(17)16(24)23-14(22-15)10-4-5-20-12(18)6-10/h4-6,9,19H,2-3,7-8H2,1H3,(H,22,23,24)
InChIKeyDWMHQLDLYROUJC-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.72
Rot. Bonds2

About 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one

5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one (PubChem CID 142309308) has the molecular formula C16H17ClFN5O and a molecular weight of 349.80 g/mol. Its IUPAC name is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one
PubChem CID142309308
Molecular FormulaC16H17ClFN5O
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one
SMILESCC1CCC(=Nc2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CNC1
InChIInChI=1S/C16H17ClFN5O/c1-9-2-3-11(8-19-7-9)21-15-13(17)16(24)23-14(22-15)10-4-5-20-12(18)6-10/h4-6,9,19H,2-3,7-8H2,1H3,(H,22,23,24)
InChIKeyDWMHQLDLYROUJC-UHFFFAOYSA-N
XLogP2.72
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one (CID 142309308) is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one is CC1CCC(=Nc2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CNC1.
What is the InChIKey of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one?
The InChIKey is DWMHQLDLYROUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O/c1-9-2-3-11(8-19-7-9)21-15-13(17)16(24)23-14(22-15)10-4-5-20-12(18)6-10/h4-6,9,19H,2-3,7-8H2,1H3,(H,22,23,24).
What are the key properties of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one?
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one has a molecular weight of 349.80 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 142309308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).