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

C10H13Cl2N3O2 — CID 136730482

IUPAC5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CCl)CCOCC2)c1Cl
InChIInChI=1S/C10H13Cl2N3O2/c11-5-10(1-3-17-4-2-10)15-8-7(12)9(16)14-6-13-8/h6H,1-5H2,(H2,13,14,15,16)
InChIKeyALPKZSSQCFAWMM-UHFFFAOYSA-N
MW278.14 g/mol
LogP1.62
Rot. Bonds3

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

5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136730482) has the molecular formula C10H13Cl2N3O2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
PubChem CID136730482
Molecular FormulaC10H13Cl2N3O2
Molecular Weight278.14 g/mol
Exact Mass277.04
IUPAC Name5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CCl)CCOCC2)c1Cl
InChIInChI=1S/C10H13Cl2N3O2/c11-5-10(1-3-17-4-2-10)15-8-7(12)9(16)14-6-13-8/h6H,1-5H2,(H2,13,14,15,16)
InChIKeyALPKZSSQCFAWMM-UHFFFAOYSA-N
XLogP1.62
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730479
5-bromo-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730483
4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136730484
5-chloro-4-[(1-chloro-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136757491
4-[[4-(aminomethyl)oxan-4-yl]amino]-5-chloro-1H-pyrimidin-6-one
CID 136819617
5-chloro-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136971603
5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
CID 136971917
5-chloro-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136974087

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one (CID 136730482) is 5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2(CCl)CCOCC2)c1Cl.
What is the InChIKey of 5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is ALPKZSSQCFAWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N3O2/c11-5-10(1-3-17-4-2-10)15-8-7(12)9(16)14-6-13-8/h6H,1-5H2,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 278.14 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).