2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde

C17H24N6O — CID 138495188

IUPAC2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde
SMILESCC/C=C\CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C=O
InChIInChI=1S/C17H24N6O/c1-5-6-7-8-18-15-13(12-24)9-19-16(22-15)21-14-10-20-23(11-14)17(2,3)4/h6-7,9-12H,5,8H2,1-4H3,(H2,18,19,21,22)/b7-6-
InChIKeySQVYATAXRRCKKA-SREVYHEPSA-N
MW328.42 g/mol
LogP3.36
Rot. Bonds7

About 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde

2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde (PubChem CID 138495188) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde
PubChem CID138495188
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde
SMILESCC/C=C\CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C=O
InChIInChI=1S/C17H24N6O/c1-5-6-7-8-18-15-13(12-24)9-19-16(22-15)21-14-10-20-23(11-14)17(2,3)4/h6-7,9-12H,5,8H2,1-4H3,(H2,18,19,21,22)/b7-6-
InChIKeySQVYATAXRRCKKA-SREVYHEPSA-N
XLogP3.36
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 138495224
N-(1-tert-butylpyrazol-4-yl)-4-chloropyrimidin-2-amine
CID 152506703
2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide
CID 165112363
5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine
CID 164645238
2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carbaldehyde
CID 165142431
N-(1-tert-butylpyrazol-4-yl)pentanamide
CID 86860471
6-bromo-N-(1-tert-butylpyrazol-4-yl)quinazolin-4-amine
CID 86946152
N-(1-tert-butylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 138992861
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612544
N-(1-tert-butylpyrazol-4-yl)-3-(4-ethoxyphenyl)propanamide
CID 86860430
2-[(1-ethylpyrazol-4-yl)amino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide
CID 165112238
4-[(4-hydroxyphenyl)methylamino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 154628243

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde (CID 138495188) is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde is CC/C=C\CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C=O.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde?
The InChIKey is SQVYATAXRRCKKA-SREVYHEPSA-N. The full InChI is InChI=1S/C17H24N6O/c1-5-6-7-8-18-15-13(12-24)9-19-16(22-15)21-14-10-20-23(11-14)17(2,3)4/h6-7,9-12H,5,8H2,1-4H3,(H2,18,19,21,22)/b7-6-.
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde?
2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde has a molecular weight of 328.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 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-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 138495188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).