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

C19H27N7O — CID 138495189

IUPAC2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide
SMILESCC/C=C/C=C/CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C19H27N7O/c1-5-6-7-8-9-10-21-17-15(16(20)27)12-22-18(25-17)24-14-11-23-26(13-14)19(2,3)4/h6-9,11-13H,5,10H2,1-4H3,(H2,20,27)(H2,21,22,24,25)/b7-6+,9-8+
InChIKeyKHMFVRBENKQCCX-BLHCBFLLSA-N
MW369.47 g/mol
LogP3.20
Rot. Bonds8

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

2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide (PubChem CID 138495189) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide
PubChem CID138495189
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide
SMILESCC/C=C/C=C/CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C19H27N7O/c1-5-6-7-8-9-10-21-17-15(16(20)27)12-22-18(25-17)24-14-11-23-26(13-14)19(2,3)4/h6-9,11-13H,5,10H2,1-4H3,(H2,20,27)(H2,21,22,24,25)/b7-6+,9-8+
InChIKeyKHMFVRBENKQCCX-BLHCBFLLSA-N
XLogP3.20
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.20
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)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide (CID 138495189) is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide is CC/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)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide?
The InChIKey is KHMFVRBENKQCCX-BLHCBFLLSA-N. The full InChI is InChI=1S/C19H27N7O/c1-5-6-7-8-9-10-21-17-15(16(20)27)12-22-18(25-17)24-14-11-23-26(13-14)19(2,3)4/h6-9,11-13H,5,10H2,1-4H3,(H2,20,27)(H2,21,22,24,25)/b7-6+,9-8+.
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide?
2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(2E,4E)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.20, 8 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)-hepta-2,4-dienyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 138495189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).