5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one

C7H9ClFN3O — CID 137273178

IUPAC5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCF)c1Cl
InChIInChI=1S/C7H9ClFN3O/c8-5-6(10-3-1-2-9)11-4-12-7(5)13/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyCAPSMBRAUKNQKQ-UHFFFAOYSA-N
MW205.62 g/mol
LogP1.19
Rot. Bonds4

About 5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one

5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one (PubChem CID 137273178) has the molecular formula C7H9ClFN3O and a molecular weight of 205.62 g/mol. Its IUPAC name is 5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one
PubChem CID137273178
Molecular FormulaC7H9ClFN3O
Molecular Weight205.62 g/mol
Exact Mass205.04
IUPAC Name5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCF)c1Cl
InChIInChI=1S/C7H9ClFN3O/c8-5-6(10-3-1-2-9)11-4-12-7(5)13/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyCAPSMBRAUKNQKQ-UHFFFAOYSA-N
XLogP1.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.62
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728226
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728233
5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786686
5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819411
5-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971134
5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973714
5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975605
5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136976579
5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136976590
5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136976594
4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136979149
5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 137009209

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one (CID 137273178) is 5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCF)c1Cl.
What is the InChIKey of 5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one?
The InChIKey is CAPSMBRAUKNQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClFN3O/c8-5-6(10-3-1-2-9)11-4-12-7(5)13/h4H,1-3H2,(H2,10,11,12,13).
What are the key properties of 5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one?
5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one has a molecular weight of 205.62 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137273178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).