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

C11H17ClN4O — CID 136726418

IUPAC5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC1CN(C)CCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H17ClN4O/c1-8-6-15(2)4-3-5-16(8)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyYNIALQYYPULVLO-UHFFFAOYSA-N
MW256.74 g/mol
LogP0.95
Rot. Bonds1

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

5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one (PubChem CID 136726418) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
PubChem CID136726418
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC1CN(C)CCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H17ClN4O/c1-8-6-15(2)4-3-5-16(8)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyYNIALQYYPULVLO-UHFFFAOYSA-N
XLogP0.95
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726419
4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726420
4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726423
5-chloro-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726426
5-chloro-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726434
5-amino-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726435
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726437
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726440
5-chloro-4-[3-(diethylamino)propyl-ethylamino]-1H-pyrimidin-6-one
CID 136752198
5-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-pyrimidin-6-one
CID 136800370
4-[3-aminopropyl(cyclobutyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136827338
4-[2-aminoethyl(cyclobutyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136827347

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one (CID 136726418) is 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one is CC1CN(C)CCCN1c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The InChIKey is YNIALQYYPULVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-8-6-15(2)4-3-5-16(8)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17).
What are the key properties of 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one has a molecular weight of 256.74 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136726418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).