2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one

C14H14ClN3OS — CID 114864238

IUPAC2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2cc(Cl)ccc2CNC2CC2)[nH]1
InChIInChI=1S/C14H14ClN3OS/c15-10-2-1-9(8-17-11-3-4-11)12(7-10)20-14-16-6-5-13(19)18-14/h1-2,5-7,11,17H,3-4,8H2,(H,16,18,19)
InChIKeyWRROWSMGDMOGJZ-UHFFFAOYSA-N
MW307.81 g/mol
LogP2.83
Rot. Bonds5

About 2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one

2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 114864238) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID114864238
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2cc(Cl)ccc2CNC2CC2)[nH]1
InChIInChI=1S/C14H14ClN3OS/c15-10-2-1-9(8-17-11-3-4-11)12(7-10)20-14-16-6-5-13(19)18-14/h1-2,5-7,11,17H,3-4,8H2,(H,16,18,19)
InChIKeyWRROWSMGDMOGJZ-UHFFFAOYSA-N
XLogP2.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 114865036
N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 114864936
N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]cyclopropanamine
CID 114864888
N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63805767
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 79244812
3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 81159824
5-[4-[(cyclopropylamino)methyl]-3-fluorophenyl]-1H-1,8-naphthyridin-2-one
CID 164563669
4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 137005050
2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 63809390
N-[[5-chloro-2-(2-methylpropyl)phenyl]methyl]cyclopropanamine
CID 66161100
2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 63807968
4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
CID 136672004

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one (CID 114864238) is 2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one is O=c1ccnc(Sc2cc(Cl)ccc2CNC2CC2)[nH]1.
What is the InChIKey of 2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is WRROWSMGDMOGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c15-10-2-1-9(8-17-11-3-4-11)12(7-10)20-14-16-6-5-13(19)18-14/h1-2,5-7,11,17H,3-4,8H2,(H,16,18,19).
What are the key properties of 2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 307.81 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114864238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).