4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine

C25H31N5 — CID 134172002

IUPAC4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine
SMILESC=C(C)c1cc(CCCC2CC2)nc(Nc2ccc(-n3cnc(C)c3)c(CC)c2)n1
InChIInChI=1S/C25H31N5/c1-5-20-13-22(11-12-24(20)30-15-18(4)26-16-30)28-25-27-21(8-6-7-19-9-10-19)14-23(29-25)17(2)3/h11-16,19H,2,5-10H2,1,3-4H3,(H,27,28,29)
InChIKeyXUTRVGKCMQBVBI-UHFFFAOYSA-N
MW401.56 g/mol
LogP6.04
Rot. Bonds9

About 4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine

4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine (PubChem CID 134172002) has the molecular formula C25H31N5 and a molecular weight of 401.56 g/mol. Its IUPAC name is 4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine
PubChem CID134172002
Molecular FormulaC25H31N5
Molecular Weight401.56 g/mol
Exact Mass401.26
IUPAC Name4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine
SMILESC=C(C)c1cc(CCCC2CC2)nc(Nc2ccc(-n3cnc(C)c3)c(CC)c2)n1
InChIInChI=1S/C25H31N5/c1-5-20-13-22(11-12-24(20)30-15-18(4)26-16-30)28-25-27-21(8-6-7-19-9-10-19)14-23(29-25)17(2)3/h11-16,19H,2,5-10H2,1,3-4H3,(H,27,28,29)
InChIKeyXUTRVGKCMQBVBI-UHFFFAOYSA-N
XLogP6.04
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 138652354
1-(4-chloro-2-ethylphenyl)-4-methylimidazole
CID 146396670
1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
CID 86344307
5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine
CID 86344122
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
[5-[[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]amino]-2-(4-methylimidazol-1-yl)phenyl]methanol
CID 58449879
ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
CID 161353726
6-ethyl-2-methyl-3-(4-methylimidazol-1-yl)pyridine
CID 58105064
1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 59333752
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334
(6aR)-4-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 138652397
methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate
CID 59278681

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine?
The IUPAC name of 4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine (CID 134172002) is 4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine is C=C(C)c1cc(CCCC2CC2)nc(Nc2ccc(-n3cnc(C)c3)c(CC)c2)n1.
What is the InChIKey of 4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine?
The InChIKey is XUTRVGKCMQBVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5/c1-5-20-13-22(11-12-24(20)30-15-18(4)26-16-30)28-25-27-21(8-6-7-19-9-10-19)14-23(29-25)17(2)3/h11-16,19H,2,5-10H2,1,3-4H3,(H,27,28,29).
What are the key properties of 4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine?
4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine has a molecular weight of 401.56 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropylpropyl)-N-[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]-6-prop-1-en-2-ylpyrimidin-2-amine is sourced from PubChem (CID 134172002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).