1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid

C25H31N5O2 — CID 56656231

IUPAC1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(NCC3CCCCC3)c3cc(C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C25H31N5O2/c31-24(32)20-15-27-30(16-20)25-28-22-12-11-19(18-9-5-2-6-10-18)13-21(22)23(29-25)26-14-17-7-3-1-4-8-17/h11-13,15-18H,1-10,14H2,(H,31,32)(H,26,28,29)
InChIKeyYRRLNVDCSPPOHK-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.55
Rot. Bonds6

About 1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid

1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56656231) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56656231
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(NCC3CCCCC3)c3cc(C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C25H31N5O2/c31-24(32)20-15-27-30(16-20)25-28-22-12-11-19(18-9-5-2-6-10-18)13-21(22)23(29-25)26-14-17-7-3-1-4-8-17/h11-13,15-18H,1-10,14H2,(H,31,32)(H,26,28,29)
InChIKeyYRRLNVDCSPPOHK-UHFFFAOYSA-N
XLogP5.55
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56656231) is 1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(NCC3CCCCC3)c3cc(C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is YRRLNVDCSPPOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c31-24(32)20-15-27-30(16-20)25-28-22-12-11-19(18-9-5-2-6-10-18)13-21(22)23(29-25)26-14-17-7-3-1-4-8-17/h11-13,15-18H,1-10,14H2,(H,31,32)(H,26,28,29).
What are the key properties of 1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 433.56 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclohexyl-4-(cyclohexylmethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56656231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).