2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide

C18H25N7O — CID 138495221

IUPAC2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide
SMILESC/C=C/C=C/CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C18H25N7O/c1-5-6-7-8-9-20-16-14(15(19)26)11-21-17(24-16)23-13-10-22-25(12-13)18(2,3)4/h5-8,10-12H,9H2,1-4H3,(H2,19,26)(H2,20,21,23,24)/b6-5+,8-7+
InChIKeyWHFXXLVTYFBXRW-BSWSSELBSA-N
MW355.45 g/mol
LogP2.81
Rot. Bonds7

About 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide

2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide (PubChem CID 138495221) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide
PubChem CID138495221
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide
SMILESC/C=C/C=C/CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C18H25N7O/c1-5-6-7-8-9-20-16-14(15(19)26)11-21-17(24-16)23-13-10-22-25(12-13)18(2,3)4/h5-8,10-12H,9H2,1-4H3,(H2,19,26)(H2,20,21,23,24)/b6-5+,8-7+
InChIKeyWHFXXLVTYFBXRW-BSWSSELBSA-N
XLogP2.81
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide (CID 138495221) is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide is C/C=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-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide?
The InChIKey is WHFXXLVTYFBXRW-BSWSSELBSA-N. The full InChI is InChI=1S/C18H25N7O/c1-5-6-7-8-9-20-16-14(15(19)26)11-21-17(24-16)23-13-10-22-25(12-13)18(2,3)4/h5-8,10-12H,9H2,1-4H3,(H2,19,26)(H2,20,21,23,24)/b6-5+,8-7+.
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide?
2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide has a molecular weight of 355.45 g/mol, XLogP of 2.81, 7 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-[[(2E,4E)-hexa-2,4-dienyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 138495221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).