5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

C17H21ClFN5O — CID 146484059

IUPAC5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESCC1(C)CNCCC1CNc1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl
InChIInChI=1S/C17H21ClFN5O/c1-17(2)9-20-5-4-11(17)8-22-15-13(18)16(25)24-14(23-15)10-3-6-21-12(19)7-10/h3,6-7,11,20H,4-5,8-9H2,1-2H3,(H2,22,23,24,25)
InChIKeyRBDFNSSDDCYCPQ-UHFFFAOYSA-N
MW365.84 g/mol
LogP2.67
Rot. Bonds4

About 5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 146484059) has the molecular formula C17H21ClFN5O and a molecular weight of 365.84 g/mol. Its IUPAC name is 5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID146484059
Molecular FormulaC17H21ClFN5O
Molecular Weight365.84 g/mol
Exact Mass365.14
IUPAC Name5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESCC1(C)CNCCC1CNc1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl
InChIInChI=1S/C17H21ClFN5O/c1-17(2)9-20-5-4-11(17)8-22-15-13(18)16(25)24-14(23-15)10-3-6-21-12(19)7-10/h3,6-7,11,20H,4-5,8-9H2,1-2H3,(H2,22,23,24,25)
InChIKeyRBDFNSSDDCYCPQ-UHFFFAOYSA-N
XLogP2.67
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 146484059) is 5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is CC1(C)CNCCC1CNc1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is RBDFNSSDDCYCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O/c1-17(2)9-20-5-4-11(17)8-22-15-13(18)16(25)24-14(23-15)10-3-6-21-12(19)7-10/h3,6-7,11,20H,4-5,8-9H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 365.84 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 146484059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).