4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one

C14H18N6OS — CID 91961614

IUPAC4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one
SMILESCc1ncc(CNc2ncnc3c2NC(=O)C(C(C)C)N3)s1
InChIInChI=1S/C14H18N6OS/c1-7(2)10-14(21)20-11-12(17-6-18-13(11)19-10)16-5-9-4-15-8(3)22-9/h4,6-7,10H,5H2,1-3H3,(H,20,21)(H2,16,17,18,19)
InChIKeyVQPZMIWZFXHKDE-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.24
Rot. Bonds4

About 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one

4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one (PubChem CID 91961614) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one
PubChem CID91961614
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one
SMILESCc1ncc(CNc2ncnc3c2NC(=O)C(C(C)C)N3)s1
InChIInChI=1S/C14H18N6OS/c1-7(2)10-14(21)20-11-12(17-6-18-13(11)19-10)16-5-9-4-15-8(3)22-9/h4,6-7,10H,5H2,1-3H3,(H,20,21)(H2,16,17,18,19)
InChIKeyVQPZMIWZFXHKDE-UHFFFAOYSA-N
XLogP2.24
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one (CID 91961614) is 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one is Cc1ncc(CNc2ncnc3c2NC(=O)C(C(C)C)N3)s1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is VQPZMIWZFXHKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-7(2)10-14(21)20-11-12(17-6-18-13(11)19-10)16-5-9-4-15-8(3)22-9/h4,6-7,10H,5H2,1-3H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one?
4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 318.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 91961614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).