4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C13H19ClN2O — CID 79201968

IUPAC4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCOC(C)(C)c1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C13H19ClN2O/c1-13(2,17-3)12-15-10-8-6-4-5-7-9(10)11(14)16-12/h4-8H2,1-3H3
InChIKeyNKCKWWULIAPOMW-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.28
Rot. Bonds2

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

4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 79201968) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID79201968
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCOC(C)(C)c1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C13H19ClN2O/c1-13(2,17-3)12-15-10-8-6-4-5-7-9(10)11(14)16-12/h4-8H2,1-3H3
InChIKeyNKCKWWULIAPOMW-UHFFFAOYSA-N
XLogP3.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-6-methyl-5-octylpyrimidin-2-amine
CID 73012778
4-chloro-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63350987
4-chloro-2-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 79955030
4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 103146690
4-Chloro-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazoline
CID 103473538
4-chloro-2-(2,2,2-trifluoroethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 103473543
4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 103473544
4-Chloro-6-ethyl-5-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine
CID 103473546
4-Chloro-6-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
CID 103473547
4-Chloro-2-(1-ethoxycycloheptyl)-5-fluoro-6-methylpyrimidine
CID 113559648
4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 113780669
4-Chloro-5-fluoro-2-(1-methoxycycloheptyl)-6-methylpyrimidine
CID 116746039

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 79201968) is 4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is COC(C)(C)c1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is NKCKWWULIAPOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-13(2,17-3)12-15-10-8-6-4-5-7-9(10)11(14)16-12/h4-8H2,1-3H3.
What are the key properties of 4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 254.76 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 79201968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).