[2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine

C15H16ClN3O — CID 28904153

IUPAC[2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine
SMILESNCc1nc(COc2ccc(Cl)cc2)nc2c1CCC2
InChIInChI=1S/C15H16ClN3O/c16-10-4-6-11(7-5-10)20-9-15-18-13-3-1-2-12(13)14(8-17)19-15/h4-7H,1-3,8-9,17H2
InChIKeyTXNGUULWYDHFTF-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.66
Rot. Bonds4

About [2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine

[2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine (PubChem CID 28904153) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine.

Molecular Properties

Compound Name[2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine
PubChem CID28904153
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name[2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine
SMILESNCc1nc(COc2ccc(Cl)cc2)nc2c1CCC2
InChIInChI=1S/C15H16ClN3O/c16-10-4-6-11(7-5-10)20-9-15-18-13-3-1-2-12(13)14(8-17)19-15/h4-7H,1-3,8-9,17H2
InChIKeyTXNGUULWYDHFTF-UHFFFAOYSA-N
XLogP2.66
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine?
The IUPAC name of [2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine (CID 28904153) is [2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine.
What is the SMILES notation for [2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine?
The canonical SMILES for [2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine is NCc1nc(COc2ccc(Cl)cc2)nc2c1CCC2.
What is the InChIKey of [2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine?
The InChIKey is TXNGUULWYDHFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c16-10-4-6-11(7-5-10)20-9-15-18-13-3-1-2-12(13)14(8-17)19-15/h4-7H,1-3,8-9,17H2.
What are the key properties of [2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine?
[2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine has a molecular weight of 289.77 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]methanamine is sourced from PubChem (CID 28904153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).