1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea

C28H39FN6O — CID 142078208

IUPAC1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea
SMILESC=C(NC(=O)NC1CCCCC1)/C(F)=C\c1cnc(Nc2ccc(N(CCC)CCC)cc2)nc1C
InChIInChI=1S/C28H39FN6O/c1-5-16-35(17-6-2)25-14-12-24(13-15-25)33-27-30-19-22(20(3)31-27)18-26(29)21(4)32-28(36)34-23-10-8-7-9-11-23/h12-15,18-19,23H,4-11,16-17H2,1-3H3,(H,30,31,33)(H2,32,34,36)/b26-18+
InChIKeyKLXBDLJNGDJJSV-NLRVBDNBSA-N
MW494.66 g/mol
LogP6.61
Rot. Bonds11

About 1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea

1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea (PubChem CID 142078208) has the molecular formula C28H39FN6O and a molecular weight of 494.66 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea
PubChem CID142078208
Molecular FormulaC28H39FN6O
Molecular Weight494.66 g/mol
Exact Mass494.32
IUPAC Name1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea
SMILESC=C(NC(=O)NC1CCCCC1)/C(F)=C\c1cnc(Nc2ccc(N(CCC)CCC)cc2)nc1C
InChIInChI=1S/C28H39FN6O/c1-5-16-35(17-6-2)25-14-12-24(13-15-25)33-27-30-19-22(20(3)31-27)18-26(29)21(4)32-28(36)34-23-10-8-7-9-11-23/h12-15,18-19,23H,4-11,16-17H2,1-3H3,(H,30,31,33)(H2,32,34,36)/b26-18+
InChIKeyKLXBDLJNGDJJSV-NLRVBDNBSA-N
XLogP6.61
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 109247409
1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dipropylbenzene-1,4-diamine
CID 143590412
1-cyclohexyl-3-[6-[4-(diethylamino)anilino]pyridazin-3-yl]urea
CID 113049683
N-cyclopropyl-2-[4-(diethylamino)anilino]pyrimidine-4-carboxamide
CID 109295866
N-cyclopentyl-4-(dipropylamino)pyridine-2-carboxamide
CID 109204064
N-cyclohexyl-5-(dipropylamino)pyridine-3-carboxamide
CID 109226706
N-cyclopentyl-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109298177
4-(cyclobutylamino)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 58014750
N-cycloheptyl-2-(4-ethylanilino)pyrimidine-5-carboxamide
CID 109263102
N-[4-[[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]-N-methylacetamide
CID 11660432
N-cycloheptyl-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109263085
N-cyclohexyl-4-[4-(diethylamino)anilino]pyridine-2-carboxamide
CID 109204867

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea (CID 142078208) is 1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea is C=C(NC(=O)NC1CCCCC1)/C(F)=C\c1cnc(Nc2ccc(N(CCC)CCC)cc2)nc1C.
What is the InChIKey of 1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea?
The InChIKey is KLXBDLJNGDJJSV-NLRVBDNBSA-N. The full InChI is InChI=1S/C28H39FN6O/c1-5-16-35(17-6-2)25-14-12-24(13-15-25)33-27-30-19-22(20(3)31-27)18-26(29)21(4)32-28(36)34-23-10-8-7-9-11-23/h12-15,18-19,23H,4-11,16-17H2,1-3H3,(H,30,31,33)(H2,32,34,36)/b26-18+.
What are the key properties of 1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea?
1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea has a molecular weight of 494.66 g/mol, XLogP of 6.61, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3E)-4-[2-[4-(dipropylamino)anilino]-4-methylpyrimidin-5-yl]-3-fluorobuta-1,3-dien-2-yl]urea is sourced from PubChem (CID 142078208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).