2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

C13H23N3OS — CID 114206290

IUPAC2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)CSCc1ncc(CNC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H23N3OS/c1-9(2)7-18-8-12-15-6-11(13(17)16-12)5-14-10(3)4/h6,9-10,14H,5,7-8H2,1-4H3,(H,15,16,17)
InChIKeyHKHPAQHQNUKGRA-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.16
Rot. Bonds7

About 2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 114206290) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
PubChem CID114206290
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)CSCc1ncc(CNC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H23N3OS/c1-9(2)7-18-8-12-15-6-11(13(17)16-12)5-14-10(3)4/h6,9-10,14H,5,7-8H2,1-4H3,(H,15,16,17)
InChIKeyHKHPAQHQNUKGRA-UHFFFAOYSA-N
XLogP2.16
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 65137342
methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate
CID 65137557
2-(2-methoxypropan-2-yl)-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
CID 114206362
N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine
CID 66065230
2-[5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]acetic acid
CID 84677639
N-[[2-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 63809900
N-[(2,4-dichloropyrimidin-5-yl)methyl]propan-2-amine
CID 53385528
N-[(5-propan-2-yl-1H-imidazol-2-yl)methyl]propan-2-amine
CID 82237976
N-[[2-(cyclopentylsulfanylmethyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 65140442
2-butan-2-yl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
CID 114206360
6-(4-methylphenyl)-3-[(propan-2-ylamino)methyl]-1H-pyridin-2-one
CID 82520970
5-(methylaminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 83876552

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (CID 114206290) is 2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is CC(C)CSCc1ncc(CNC(C)C)c(=O)[nH]1.
What is the InChIKey of 2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is HKHPAQHQNUKGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-9(2)7-18-8-12-15-6-11(13(17)16-12)5-14-10(3)4/h6,9-10,14H,5,7-8H2,1-4H3,(H,15,16,17).
What are the key properties of 2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 269.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114206290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).