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

C10H14ClN3O3 — CID 137016577

IUPAC5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(O)CCOCC2)c1Cl
InChIInChI=1S/C10H14ClN3O3/c11-7-8(13-6-14-9(7)15)12-5-10(16)1-3-17-4-2-10/h6,16H,1-5H2,(H2,12,13,14,15)
InChIKeyMSISMSNTNGLOSA-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.38
Rot. Bonds3

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

5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 137016577) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is 5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID137016577
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Name5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(O)CCOCC2)c1Cl
InChIInChI=1S/C10H14ClN3O3/c11-7-8(13-6-14-9(7)15)12-5-10(16)1-3-17-4-2-10/h6,16H,1-5H2,(H2,12,13,14,15)
InChIKeyMSISMSNTNGLOSA-UHFFFAOYSA-N
XLogP0.38
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136675567
5-chloro-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136675577
5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730479
5-chloro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136864254
5-bromo-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136956948
4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136956949
5-chloro-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136975720
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136981164
5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136981165
4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136994012
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136999434
5-amino-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 137016576

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one (CID 137016577) is 5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2(O)CCOCC2)c1Cl.
What is the InChIKey of 5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is MSISMSNTNGLOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c11-7-8(13-6-14-9(7)15)12-5-10(16)1-3-17-4-2-10/h6,16H,1-5H2,(H2,12,13,14,15).
What are the key properties of 5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 259.69 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137016577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).