5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine

C18H21N3 — CID 89092377

IUPAC5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
SMILESC=C=C(C)c1c(C)ncnc1NCCc1cccc(C)c1
InChIInChI=1S/C18H21N3/c1-5-14(3)17-15(4)20-12-21-18(17)19-10-9-16-8-6-7-13(2)11-16/h6-8,11-12H,1,9-10H2,2-4H3,(H,19,20,21)
InChIKeyHHRWORLZCJRVCX-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.94
Rot. Bonds5

About 5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine

5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine (PubChem CID 89092377) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
PubChem CID89092377
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
SMILESC=C=C(C)c1c(C)ncnc1NCCc1cccc(C)c1
InChIInChI=1S/C18H21N3/c1-5-14(3)17-15(4)20-12-21-18(17)19-10-9-16-8-6-7-13(2)11-16/h6-8,11-12H,1,9-10H2,2-4H3,(H,19,20,21)
InChIKeyHHRWORLZCJRVCX-UHFFFAOYSA-N
XLogP3.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-N-ethyl-5-methyl-4-N-[2-(3-methylphenyl)ethyl]pyrimidine-4,6-diamine
CID 80826850
N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine
CID 62314113
N-[2-(3-methylphenyl)ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62832435
2-[2-(3-methylphenyl)ethylamino]pyridine-3-carboxamide
CID 62315021
2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
CID 79631877
5-methyl-4-N-[2-(3-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 80826733
3-amino-2-[2-(3-methylphenyl)ethylamino]pyridine-4-carbonitrile
CID 82816750
5-bromo-2-hydrazinyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
CID 80908067
5-bromo-2-N-ethyl-4-N-[2-(3-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 80826619
N-[2-(3-methylphenyl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
CID 62315023
3-(4-fluorophenyl)-N-[2-(3-methylphenyl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20922589
4,6-dimethyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-2-amine
CID 62313023

Frequently Asked Questions

What is the IUPAC name of 5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine (CID 89092377) is 5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine is C=C=C(C)c1c(C)ncnc1NCCc1cccc(C)c1.
What is the InChIKey of 5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is HHRWORLZCJRVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-5-14(3)17-15(4)20-12-21-18(17)19-10-9-16-8-6-7-13(2)11-16/h6-8,11-12H,1,9-10H2,2-4H3,(H,19,20,21).
What are the key properties of 5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine?
5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 279.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-2,3-dien-2-yl-6-methyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 89092377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).