5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide

C13H20N4OS — CID 103064725

IUPAC5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide
SMILESCNc1cnc(C(C)C)nc1C(=O)NC1CCSC1
InChIInChI=1S/C13H20N4OS/c1-8(2)12-15-6-10(14-3)11(17-12)13(18)16-9-4-5-19-7-9/h6,8-9,14H,4-5,7H2,1-3H3,(H,16,18)
InChIKeyXMPLXXLUZUSREL-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.88
Rot. Bonds4

About 5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide

5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 103064725) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide
PubChem CID103064725
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide
SMILESCNc1cnc(C(C)C)nc1C(=O)NC1CCSC1
InChIInChI=1S/C13H20N4OS/c1-8(2)12-15-6-10(14-3)11(17-12)13(18)16-9-4-5-19-7-9/h6,8-9,14H,4-5,7H2,1-3H3,(H,16,18)
InChIKeyXMPLXXLUZUSREL-UHFFFAOYSA-N
XLogP1.88
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of 5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide (CID 103064725) is 5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide is CNc1cnc(C(C)C)nc1C(=O)NC1CCSC1.
What is the InChIKey of 5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is XMPLXXLUZUSREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-8(2)12-15-6-10(14-3)11(17-12)13(18)16-9-4-5-19-7-9/h6,8-9,14H,4-5,7H2,1-3H3,(H,16,18).
What are the key properties of 5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide?
5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 280.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-propan-2-yl-N-(thiolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 103064725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).