5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine

C15H23ClN2 — CID 163966358

IUPAC5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine
SMILESCC1N=CC(Cl)=C(CC(C)[C@H]2CC=CC[C@@H]2C)N1
InChIInChI=1S/C15H23ClN2/c1-10-6-4-5-7-13(10)11(2)8-15-14(16)9-17-12(3)18-15/h4-5,9-13,18H,6-8H2,1-3H3/t10-,11?,12?,13-/m0/s1
InChIKeySMDFNJBQQKFOIL-WTIISPKJSA-N
MW266.82 g/mol
LogP4.09
Rot. Bonds3

About 5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine

5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine (PubChem CID 163966358) has the molecular formula C15H23ClN2 and a molecular weight of 266.82 g/mol. Its IUPAC name is 5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine.

Molecular Properties

Compound Name5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine
PubChem CID163966358
Molecular FormulaC15H23ClN2
Molecular Weight266.82 g/mol
Exact Mass266.15
IUPAC Name5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine
SMILESCC1N=CC(Cl)=C(CC(C)[C@H]2CC=CC[C@@H]2C)N1
InChIInChI=1S/C15H23ClN2/c1-10-6-4-5-7-13(10)11(2)8-15-14(16)9-17-12(3)18-15/h4-5,9-13,18H,6-8H2,1-3H3/t10-,11?,12?,13-/m0/s1
InChIKeySMDFNJBQQKFOIL-WTIISPKJSA-N
XLogP4.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-[(1S,6R)-6-methylcyclohex-3-en-1-yl]butan-1-amine
CID 163545589
(S)-[(1S,6R)-1-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]-[(1S,6R)-6-methylcyclohex-3-en-1-yl]methanol
CID 124819183
(S)-[(1R,6R)-1-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]-[(1S,6R)-6-methylcyclohex-3-en-1-yl]methanol
CID 124819181
2-(2,4-dichlorophenyl)-1-(2-methylcyclopentyl)ethanol
CID 107192122
(4S)-4-[(2S)-butan-2-yl]-3-methylcyclopentene
CID 149377273
cis-(1S,2S)-1-methyl-2-propan-2-ylcyclopentane
CID 59954464
1-(2-methylcyclopentyl)-2-(5-methyl-2-pyridinyl)ethanol
CID 107186175
(1R)-1-methyl-2-propan-2-ylcyclobutane
CID 158704963
2-[1-(2,6-dichlorophenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83925000
(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one
CID 143361819
5-methyl-3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid
CID 112716243
(4-chloro-1-methylpyrazol-5-yl)-(2-methylcyclopentyl)methanol
CID 107192965

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine?
The IUPAC name of 5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine (CID 163966358) is 5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine.
What is the SMILES notation for 5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine?
The canonical SMILES for 5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine is CC1N=CC(Cl)=C(CC(C)[C@H]2CC=CC[C@@H]2C)N1.
What is the InChIKey of 5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine?
The InChIKey is SMDFNJBQQKFOIL-WTIISPKJSA-N. The full InChI is InChI=1S/C15H23ClN2/c1-10-6-4-5-7-13(10)11(2)8-15-14(16)9-17-12(3)18-15/h4-5,9-13,18H,6-8H2,1-3H3/t10-,11?,12?,13-/m0/s1.
What are the key properties of 5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine?
5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine has a molecular weight of 266.82 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-6-[2-[(1S,6S)-6-methylcyclohex-3-en-1-yl]propyl]-1,2-dihydropyrimidine is sourced from PubChem (CID 163966358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).