5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one

C11H16ClN3O3 — CID 136981165

IUPAC5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCN(CC1(O)CCOCC1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H16ClN3O3/c1-15(6-11(17)2-4-18-5-3-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyZNHKEDQLIIZYKJ-UHFFFAOYSA-N
MW273.72 g/mol
LogP0.40
Rot. Bonds3

About 5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one

5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one (PubChem CID 136981165) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is 5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
PubChem CID136981165
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Name5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCN(CC1(O)CCOCC1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H16ClN3O3/c1-15(6-11(17)2-4-18-5-3-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyZNHKEDQLIIZYKJ-UHFFFAOYSA-N
XLogP0.40
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136999433
5-chloro-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 137009662
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007500
4-[[[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]-methylamino]methyl]oxan-4-ol
CID 114950333
5-chloro-4-[2,2-dimethylpropyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009363
5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009951
4-[[(6-amino-3,5-dichloro-2-pyridinyl)-methylamino]methyl]oxan-4-ol
CID 102760185
5-chloro-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one
CID 137009644
4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136970695
4-[[(5-bromopyrimidin-4-yl)-methylamino]methyl]oxan-4-ol
CID 114952153
5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730479
5-amino-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carboxamide
CID 114947788

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one (CID 136981165) is 5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one is CN(CC1(O)CCOCC1)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
The InChIKey is ZNHKEDQLIIZYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-15(6-11(17)2-4-18-5-3-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one has a molecular weight of 273.72 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136981165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).