1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C22H25ClN4O — CID 123194517

IUPAC1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESC/C=C(\C)C(C)=Nc1ncc(Cl)c(CCc2ccccc2C2(C(N)=O)CC2)n1
InChIInChI=1S/C22H25ClN4O/c1-4-14(2)15(3)26-21-25-13-18(23)19(27-21)10-9-16-7-5-6-8-17(16)22(11-12-22)20(24)28/h4-8,13H,9-12H2,1-3H3,(H2,24,28)/b14-4+,26-15?
InChIKeyOBVVRUTWPYZLSG-LXJLWBBWSA-N
MW396.92 g/mol
LogP4.49
Rot. Bonds7

About 1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 123194517) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID123194517
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESC/C=C(\C)C(C)=Nc1ncc(Cl)c(CCc2ccccc2C2(C(N)=O)CC2)n1
InChIInChI=1S/C22H25ClN4O/c1-4-14(2)15(3)26-21-25-13-18(23)19(27-21)10-9-16-7-5-6-8-17(16)22(11-12-22)20(24)28/h4-8,13H,9-12H2,1-3H3,(H2,24,28)/b14-4+,26-15?
InChIKeyOBVVRUTWPYZLSG-LXJLWBBWSA-N
XLogP4.49
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[5-Chloro-2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
CID 89995346
N-[5-(3-chlorophenyl)-4-phenylpyrimidin-2-yl]butanamide
CID 134146826
2-(2-(2-(5-Chloro-2-(pyrimidin-5-ylamino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294781
2-(2-(2-(5-Chloro-2-(6-methylpyridin-3-ylamino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294782
2-(2-(2-(5-Chloro-2-(pyridazin-4-ylamino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294783
2-(2-(2-(5-Chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)ethyl)phenyl)-2-methylpropanamide
CID 73294786
1-(2-(2-(2-((4-(1-Aminoethyl)phenyl)amino)-5-methylpyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73294946
1-(2-(2-(5-Chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296429
1-(2-(2-(5-Chloro-2-((4-(1-methylpiperidin-4-yl)phenyl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296430
1-(2-(2-(5-Chloro-2-((6-(trifluoromethyl)pyridin-3-yl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296571
1-(2-(2-(5-Chloro-2-(pyrimidin-5-ylamino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296574
1-(2-(2-(5-Chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296575

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 123194517) is 1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is C/C=C(\C)C(C)=Nc1ncc(Cl)c(CCc2ccccc2C2(C(N)=O)CC2)n1.
What is the InChIKey of 1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is OBVVRUTWPYZLSG-LXJLWBBWSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-4-14(2)15(3)26-21-25-13-18(23)19(27-21)10-9-16-7-5-6-8-17(16)22(11-12-22)20(24)28/h4-8,13H,9-12H2,1-3H3,(H2,24,28)/b14-4+,26-15?.
What are the key properties of 1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 396.92 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 123194517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).