2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine

C14H18ClN5 — CID 59596323

IUPAC2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine
SMILESClC1N=C(Nc2cc(C3CC3)[nH]n2)C2=C(CCCC2)N1
InChIInChI=1S/C14H18ClN5/c15-14-16-10-4-2-1-3-9(10)13(18-14)17-12-7-11(19-20-12)8-5-6-8/h7-8,14,16H,1-6H2,(H2,17,18,19,20)
InChIKeyUDGLMKHMDNLBPA-UHFFFAOYSA-N
MW291.79 g/mol
LogP3.05
Rot. Bonds2

About 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine

2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine (PubChem CID 59596323) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine
PubChem CID59596323
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine
SMILESClC1N=C(Nc2cc(C3CC3)[nH]n2)C2=C(CCCC2)N1
InChIInChI=1S/C14H18ClN5/c15-14-16-10-4-2-1-3-9(10)13(18-14)17-12-7-11(19-20-12)8-5-6-8/h7-8,14,16H,1-6H2,(H2,17,18,19,20)
InChIKeyUDGLMKHMDNLBPA-UHFFFAOYSA-N
XLogP3.05
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine?
The IUPAC name of 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine (CID 59596323) is 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine?
The canonical SMILES for 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine is ClC1N=C(Nc2cc(C3CC3)[nH]n2)C2=C(CCCC2)N1.
What is the InChIKey of 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine?
The InChIKey is UDGLMKHMDNLBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c15-14-16-10-4-2-1-3-9(10)13(18-14)17-12-7-11(19-20-12)8-5-6-8/h7-8,14,16H,1-6H2,(H2,17,18,19,20).
What are the key properties of 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine?
2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine has a molecular weight of 291.79 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,5,6,7,8-hexahydroquinazolin-4-amine is sourced from PubChem (CID 59596323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).