5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

C16H19ClFN5O — CID 137291595

IUPAC5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESCC1CN(C)CCCN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl
InChIInChI=1S/C16H19ClFN5O/c1-10-9-22(2)6-3-7-23(10)15-13(17)16(24)21-14(20-15)11-4-5-19-12(18)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,20,21,24)
InChIKeyUUDGNXVGEHAUFU-UHFFFAOYSA-N
MW351.81 g/mol
LogP2.15
Rot. Bonds2

About 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 137291595) has the molecular formula C16H19ClFN5O and a molecular weight of 351.81 g/mol. Its IUPAC name is 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID137291595
Molecular FormulaC16H19ClFN5O
Molecular Weight351.81 g/mol
Exact Mass351.13
IUPAC Name5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESCC1CN(C)CCCN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl
InChIInChI=1S/C16H19ClFN5O/c1-10-9-22(2)6-3-7-23(10)15-13(17)16(24)21-14(20-15)11-4-5-19-12(18)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,20,21,24)
InChIKeyUUDGNXVGEHAUFU-UHFFFAOYSA-N
XLogP2.15
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 52.15
H-Bond Donors ≤ 51
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-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 137291595) is 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is CC1CN(C)CCCN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is UUDGNXVGEHAUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5O/c1-10-9-22(2)6-3-7-23(10)15-13(17)16(24)21-14(20-15)11-4-5-19-12(18)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,20,21,24).
What are the key properties of 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 351.81 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137291595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).