4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C18H21ClN2 — CID 63405761

IUPAC4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCc1cc(C)cc(Cc2nc(Cl)c3c(n2)CCCCC3)c1
InChIInChI=1S/C18H21ClN2/c1-12-8-13(2)10-14(9-12)11-17-20-16-7-5-3-4-6-15(16)18(19)21-17/h8-10H,3-7,11H2,1-2H3
InChIKeyRFNIGOOVYMXKLV-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.61
Rot. Bonds2

About 4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 63405761) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID63405761
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCc1cc(C)cc(Cc2nc(Cl)c3c(n2)CCCCC3)c1
InChIInChI=1S/C18H21ClN2/c1-12-8-13(2)10-14(9-12)11-17-20-16-7-5-3-4-6-15(16)18(19)21-17/h8-10H,3-7,11H2,1-2H3
InChIKeyRFNIGOOVYMXKLV-UHFFFAOYSA-N
XLogP4.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 63405761) is 4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is Cc1cc(C)cc(Cc2nc(Cl)c3c(n2)CCCCC3)c1.
What is the InChIKey of 4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is RFNIGOOVYMXKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-12-8-13(2)10-14(9-12)11-17-20-16-7-5-3-4-6-15(16)18(19)21-17/h8-10H,3-7,11H2,1-2H3.
What are the key properties of 4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 300.83 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 63405761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).