2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide

C18H26N6O — CID 160771759

IUPAC2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide
SMILESC=CCCCNc1nc(Cc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C18H26N6O/c1-5-6-7-8-20-17-14(16(19)25)11-21-15(23-17)9-13-10-22-24(12-13)18(2,3)4/h5,10-12H,1,6-9H2,2-4H3,(H2,19,25)(H,20,21,23)
InChIKeyRZKIAIKIMUYOCK-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.50
Rot. Bonds8

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

2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide (PubChem CID 160771759) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide
PubChem CID160771759
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide
SMILESC=CCCCNc1nc(Cc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C18H26N6O/c1-5-6-7-8-20-17-14(16(19)25)11-21-15(23-17)9-13-10-22-24(12-13)18(2,3)4/h5,10-12H,1,6-9H2,2-4H3,(H2,19,25)(H,20,21,23)
InChIKeyRZKIAIKIMUYOCK-UHFFFAOYSA-N
XLogP2.50
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide (CID 160771759) is 2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide is C=CCCCNc1nc(Cc2cnn(C(C)(C)C)c2)ncc1C(N)=O.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide?
The InChIKey is RZKIAIKIMUYOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-5-6-7-8-20-17-14(16(19)25)11-21-15(23-17)9-13-10-22-24(12-13)18(2,3)4/h5,10-12H,1,6-9H2,2-4H3,(H2,19,25)(H,20,21,23).
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide?
2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide has a molecular weight of 342.45 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 160771759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).