2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide

C16H23N7O — CID 138495218

IUPAC2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide
SMILESC=C(C)CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C16H23N7O/c1-10(2)6-18-14-12(13(17)24)8-19-15(22-14)21-11-7-20-23(9-11)16(3,4)5/h7-9H,1,6H2,2-5H3,(H2,17,24)(H2,18,19,21,22)
InChIKeyPFNKKIWIIDJTCR-UHFFFAOYSA-N
MW329.41 g/mol
LogP2.26
Rot. Bonds6

About 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide

2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide (PubChem CID 138495218) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide
PubChem CID138495218
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide
SMILESC=C(C)CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C16H23N7O/c1-10(2)6-18-14-12(13(17)24)8-19-15(22-14)21-11-7-20-23(9-11)16(3,4)5/h7-9H,1,6H2,2-5H3,(H2,17,24)(H2,18,19,21,22)
InChIKeyPFNKKIWIIDJTCR-UHFFFAOYSA-N
XLogP2.26
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide (CID 138495218) is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide is C=C(C)CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide?
The InChIKey is PFNKKIWIIDJTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-10(2)6-18-14-12(13(17)24)8-19-15(22-14)21-11-7-20-23(9-11)16(3,4)5/h7-9H,1,6H2,2-5H3,(H2,17,24)(H2,18,19,21,22).
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide?
2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide has a molecular weight of 329.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-methylprop-2-enylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 138495218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).