5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one

C10H14ClN3O3 — CID 136730479

IUPAC5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCOCC2)c1Cl
InChIInChI=1S/C10H14ClN3O3/c11-7-8(12-6-13-9(7)16)14-10(5-15)1-3-17-4-2-10/h6,15H,1-5H2,(H2,12,13,14,16)
InChIKeyDEJDQAOGHCRKRF-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.38
Rot. Bonds3

About 5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one

5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136730479) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is 5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
PubChem CID136730479
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Name5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCOCC2)c1Cl
InChIInChI=1S/C10H14ClN3O3/c11-7-8(12-6-13-9(7)16)14-10(5-15)1-3-17-4-2-10/h6,15H,1-5H2,(H2,12,13,14,16)
InChIKeyDEJDQAOGHCRKRF-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-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
CID 136975432
[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 114170521
5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136981165
5-chloro-4-(oxolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136974507
5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136971166
[4-[(5-bromopyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 106299315
4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136975443
5-chloro-4-[(1-propylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136852233
5-chloro-4-(2-chloroprop-2-enylamino)-1H-pyrimidin-6-one
CID 136976977
5-chloro-4-(3-chloropentan-2-ylamino)-1H-pyrimidin-6-one
CID 137263738
[4-[(6-amino-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 106301168
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746838

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one (CID 136730479) is 5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2(CO)CCOCC2)c1Cl.
What is the InChIKey of 5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is DEJDQAOGHCRKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c11-7-8(12-6-13-9(7)16)14-10(5-15)1-3-17-4-2-10/h6,15H,1-5H2,(H2,12,13,14,16).
What are the key properties of 5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-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-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).