4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one

C14H15FN4OS — CID 136672004

IUPAC4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2cccc(F)c2CNC2CC2)n1
InChIInChI=1S/C14H15FN4OS/c15-10-2-1-3-11(9(10)7-17-8-4-5-8)21-14-18-12(16)6-13(20)19-14/h1-3,6,8,17H,4-5,7H2,(H3,16,18,19,20)
InChIKeyHIXGHCQCKDSDPT-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.89
Rot. Bonds5

About 4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 136672004) has the molecular formula C14H15FN4OS and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID136672004
Molecular FormulaC14H15FN4OS
Molecular Weight306.37 g/mol
Exact Mass306.10
IUPAC Name4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2cccc(F)c2CNC2CC2)n1
InChIInChI=1S/C14H15FN4OS/c15-10-2-1-3-11(9(10)7-17-8-4-5-8)21-14-18-12(16)6-13(20)19-14/h1-3,6,8,17H,4-5,7H2,(H3,16,18,19,20)
InChIKeyHIXGHCQCKDSDPT-UHFFFAOYSA-N
XLogP1.89
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one (CID 136672004) is 4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(Sc2cccc(F)c2CNC2CC2)n1.
What is the InChIKey of 4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is HIXGHCQCKDSDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4OS/c15-10-2-1-3-11(9(10)7-17-8-4-5-8)21-14-18-12(16)6-13(20)19-14/h1-3,6,8,17H,4-5,7H2,(H3,16,18,19,20).
What are the key properties of 4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 306.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136672004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).