2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C12H17ClN2O — CID 172576480

IUPAC2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCC(C)Oc1nc(Cl)nc2c1CCCCC2
InChIInChI=1S/C12H17ClN2O/c1-8(2)16-11-9-6-4-3-5-7-10(9)14-12(13)15-11/h8H,3-7H2,1-2H3
InChIKeyNKKAOYBZNBXVIJ-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.19
Rot. Bonds2

About 2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 172576480) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID172576480
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCC(C)Oc1nc(Cl)nc2c1CCCCC2
InChIInChI=1S/C12H17ClN2O/c1-8(2)16-11-9-6-4-3-5-7-10(9)14-12(13)15-11/h8H,3-7H2,1-2H3
InChIKeyNKKAOYBZNBXVIJ-UHFFFAOYSA-N
XLogP3.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(3,3-diethoxypropyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 88943490
methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate
CID 90317491
4-chloro-2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydroquinazoline
CID 61382194
2-chloro-N-cyclohexyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 82460740
2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine
CID 105468148
1-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-N-methylethanamine
CID 105496729
2-methyl-4-propan-2-yloxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 172576454
methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate
CID 157029698
2,7-dimethyl-4-propan-2-yloxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 172576457
4-chloro-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 19744207
2-chloro-N-(2-methoxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 82460684
1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine
CID 80503862

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 172576480) is 2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is CC(C)Oc1nc(Cl)nc2c1CCCCC2.
What is the InChIKey of 2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is NKKAOYBZNBXVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8(2)16-11-9-6-4-3-5-7-10(9)14-12(13)15-11/h8H,3-7H2,1-2H3.
What are the key properties of 2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 240.73 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 172576480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).