4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide

C12H21N5O — CID 58008559

IUPAC4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1ncc(C(N)=O)c(NC(C)C(C)(C)C)n1
InChIInChI=1S/C12H21N5O/c1-7(12(2,3)4)16-10-8(9(13)18)6-15-11(14-5)17-10/h6-7H,1-5H3,(H2,13,18)(H2,14,15,16,17)
InChIKeyMVHCPJFWGSQTBV-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.46
Rot. Bonds4

About 4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide

4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide (PubChem CID 58008559) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide
PubChem CID58008559
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1ncc(C(N)=O)c(NC(C)C(C)(C)C)n1
InChIInChI=1S/C12H21N5O/c1-7(12(2,3)4)16-10-8(9(13)18)6-15-11(14-5)17-10/h6-7H,1-5H3,(H2,13,18)(H2,14,15,16,17)
InChIKeyMVHCPJFWGSQTBV-UHFFFAOYSA-N
XLogP1.46
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide (CID 58008559) is 4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide is CNc1ncc(C(N)=O)c(NC(C)C(C)(C)C)n1.
What is the InChIKey of 4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide?
The InChIKey is MVHCPJFWGSQTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-7(12(2,3)4)16-10-8(9(13)18)6-15-11(14-5)17-10/h6-7H,1-5H3,(H2,13,18)(H2,14,15,16,17).
What are the key properties of 4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide?
4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 58008559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).