1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol

C21H20ClN3O2 — CID 90112738

IUPAC1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C21H20ClN3O2/c22-15-4-1-3-14(11-15)20-24-18-6-2-5-17(18)21(25-20)23-16-9-7-13(8-10-16)19(27)12-26/h1,3-4,7-11,19,26-27H,2,5-6,12H2,(H,23,24,25)
InChIKeyBNXBJGWLZHZIIT-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.05
Rot. Bonds5

About 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol

1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol (PubChem CID 90112738) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol
PubChem CID90112738
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C21H20ClN3O2/c22-15-4-1-3-14(11-15)20-24-18-6-2-5-17(18)21(25-20)23-16-9-7-13(8-10-16)19(27)12-26/h1,3-4,7-11,19,26-27H,2,5-6,12H2,(H,23,24,25)
InChIKeyBNXBJGWLZHZIIT-UHFFFAOYSA-N
XLogP4.05
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol?
The IUPAC name of 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol (CID 90112738) is 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol is OCC(O)c1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol?
The InChIKey is BNXBJGWLZHZIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-15-4-1-3-14(11-15)20-24-18-6-2-5-17(18)21(25-20)23-16-9-7-13(8-10-16)19(27)12-26/h1,3-4,7-11,19,26-27H,2,5-6,12H2,(H,23,24,25).
What are the key properties of 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol?
1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol has a molecular weight of 381.86 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethane-1,2-diol is sourced from PubChem (CID 90112738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).