2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one

C12H15N7OS — CID 91961836

IUPAC2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one
SMILESCc1nc(Nc2nncs2)c2c(n1)NC(C(C)C)C(=O)N2
InChIInChI=1S/C12H15N7OS/c1-5(2)7-11(20)17-8-9(16-7)14-6(3)15-10(8)18-12-19-13-4-21-12/h4-5,7H,1-3H3,(H,17,20)(H2,14,15,16,18,19)
InChIKeyXVQFZSSPNJCKBI-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.77
Rot. Bonds3

About 2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one

2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one (PubChem CID 91961836) has the molecular formula C12H15N7OS and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one
PubChem CID91961836
Molecular FormulaC12H15N7OS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one
SMILESCc1nc(Nc2nncs2)c2c(n1)NC(C(C)C)C(=O)N2
InChIInChI=1S/C12H15N7OS/c1-5(2)7-11(20)17-8-9(16-7)14-6(3)15-10(8)18-12-19-13-4-21-12/h4-5,7H,1-3H3,(H,17,20)(H2,14,15,16,18,19)
InChIKeyXVQFZSSPNJCKBI-UHFFFAOYSA-N
XLogP1.77
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one (CID 91961836) is 2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one is Cc1nc(Nc2nncs2)c2c(n1)NC(C(C)C)C(=O)N2.
What is the InChIKey of 2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is XVQFZSSPNJCKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7OS/c1-5(2)7-11(20)17-8-9(16-7)14-6(3)15-10(8)18-12-19-13-4-21-12/h4-5,7H,1-3H3,(H,17,20)(H2,14,15,16,18,19).
What are the key properties of 2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one?
2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 305.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 91961836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).