4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one

C14H19N5OS — CID 136825905

IUPAC4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2ncc(CNCC(C)C)cn2)n1
InChIInChI=1S/C14H19N5OS/c1-9(2)5-15-6-11-7-16-13(17-8-11)21-14-18-10(3)4-12(20)19-14/h4,7-9,15H,5-6H2,1-3H3,(H,18,19,20)
InChIKeyUBGUFCXVEVCYLF-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.77
Rot. Bonds6

About 4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 136825905) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID136825905
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2ncc(CNCC(C)C)cn2)n1
InChIInChI=1S/C14H19N5OS/c1-9(2)5-15-6-11-7-16-13(17-8-11)21-14-18-10(3)4-12(20)19-14/h4,7-9,15H,5-6H2,1-3H3,(H,18,19,20)
InChIKeyUBGUFCXVEVCYLF-UHFFFAOYSA-N
XLogP1.77
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one (CID 136825905) is 4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Sc2ncc(CNCC(C)C)cn2)n1.
What is the InChIKey of 4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is UBGUFCXVEVCYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-9(2)5-15-6-11-7-16-13(17-8-11)21-14-18-10(3)4-12(20)19-14/h4,7-9,15H,5-6H2,1-3H3,(H,18,19,20).
What are the key properties of 4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 305.41 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-[(2-methylpropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136825905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).