2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C16H20ClN5O — CID 90259545

IUPAC2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESC=CCOC(C)(C)c1cc(Nc2nc(Cl)nc3c2CCC3)n[nH]1
InChIInChI=1S/C16H20ClN5O/c1-4-8-23-16(2,3)12-9-13(22-21-12)19-14-10-6-5-7-11(10)18-15(17)20-14/h4,9H,1,5-8H2,2-3H3,(H2,18,19,20,21,22)
InChIKeyHHIRCVVJODDLCC-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.52
Rot. Bonds6

About 2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 90259545) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID90259545
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESC=CCOC(C)(C)c1cc(Nc2nc(Cl)nc3c2CCC3)n[nH]1
InChIInChI=1S/C16H20ClN5O/c1-4-8-23-16(2,3)12-9-13(22-21-12)19-14-10-6-5-7-11(10)18-15(17)20-14/h4,9H,1,5-8H2,2-3H3,(H2,18,19,20,21,22)
InChIKeyHHIRCVVJODDLCC-UHFFFAOYSA-N
XLogP3.52
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 90259545) is 2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is C=CCOC(C)(C)c1cc(Nc2nc(Cl)nc3c2CCC3)n[nH]1.
What is the InChIKey of 2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is HHIRCVVJODDLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-4-8-23-16(2,3)12-9-13(22-21-12)19-14-10-6-5-7-11(10)18-15(17)20-14/h4,9H,1,5-8H2,2-3H3,(H2,18,19,20,21,22).
What are the key properties of 2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 333.82 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(2-prop-2-enoxypropan-2-yl)-1H-pyrazol-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 90259545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).