2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one

C9H9ClN4OS — CID 154008703

IUPAC2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(Cc2cscc2Cl)c(=O)[nH]1
InChIInChI=1S/C9H9ClN4OS/c10-6-3-16-2-4(6)1-5-7(11)13-9(12)14-8(5)15/h2-3H,1H2,(H5,11,12,13,14,15)
InChIKeyMBTHFHMGDVOWFM-UHFFFAOYSA-N
MW256.72 g/mol
LogP1.24
Rot. Bonds2

About 2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one

2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 154008703) has the molecular formula C9H9ClN4OS and a molecular weight of 256.72 g/mol. Its IUPAC name is 2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one
PubChem CID154008703
Molecular FormulaC9H9ClN4OS
Molecular Weight256.72 g/mol
Exact Mass256.02
IUPAC Name2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(Cc2cscc2Cl)c(=O)[nH]1
InChIInChI=1S/C9H9ClN4OS/c10-6-3-16-2-4(6)1-5-7(11)13-9(12)14-8(5)15/h2-3H,1H2,(H5,11,12,13,14,15)
InChIKeyMBTHFHMGDVOWFM-UHFFFAOYSA-N
XLogP1.24
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 155776253
2,4-diamino-5-(3-methylbutyl)-1H-pyrimidin-6-one
CID 135493668
2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one
CID 135420445
2,4-diamino-5-[3-(dimethylamino)propyl]-1H-pyrimidin-6-one
CID 170867331
2-amino-5-chloro-4-methyl-1H-pyrimidin-6-one
CID 135905258
2,4-diamino-5-phenyl-1H-pyrimidin-6-one
CID 135448367
2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137151599
2,4-diamino-5-[(4-chloro-5-ethyl-2-methylphenyl)diazenyl]-1H-pyrimidin-6-one
CID 135973224
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
2-amino-7-[(3,4-dichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135412825
2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride
CID 138987687
2,5-diamino-4-(3,4-dichloroanilino)-1H-pyrimidin-6-one
CID 135406299

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one (CID 154008703) is 2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one is Nc1nc(N)c(Cc2cscc2Cl)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is MBTHFHMGDVOWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4OS/c10-6-3-16-2-4(6)1-5-7(11)13-9(12)14-8(5)15/h2-3H,1H2,(H5,11,12,13,14,15).
What are the key properties of 2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one?
2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 256.72 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[(4-chlorothiophen-3-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 154008703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).