N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine

C25H25N5O — CID 71449356

IUPACN-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)C(c2ccccc2)CCC3)ccc1-c1cnn(C)c1
InChIInChI=1S/C25H25N5O/c1-30-16-19(15-27-30)21-12-11-20(13-23(21)31-2)28-25-26-14-18-9-6-10-22(24(18)29-25)17-7-4-3-5-8-17/h3-5,7-8,11-16,22H,6,9-10H2,1-2H3,(H,26,28,29)
InChIKeyNEOIDQOGKDDFHZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.10
Rot. Bonds5

About N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine

N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine (PubChem CID 71449356) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
PubChem CID71449356
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC NameN-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)C(c2ccccc2)CCC3)ccc1-c1cnn(C)c1
InChIInChI=1S/C25H25N5O/c1-30-16-19(15-27-30)21-12-11-20(13-23(21)31-2)28-25-26-14-18-9-6-10-22(24(18)29-25)17-7-4-3-5-8-17/h3-5,7-8,11-16,22H,6,9-10H2,1-2H3,(H,26,28,29)
InChIKeyNEOIDQOGKDDFHZ-UHFFFAOYSA-N
XLogP5.10
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine?
The IUPAC name of N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine (CID 71449356) is N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine.
What is the SMILES notation for N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine?
The canonical SMILES for N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine is COc1cc(Nc2ncc3c(n2)C(c2ccccc2)CCC3)ccc1-c1cnn(C)c1.
What is the InChIKey of N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine?
The InChIKey is NEOIDQOGKDDFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-30-16-19(15-27-30)21-12-11-20(13-23(21)31-2)28-25-26-14-18-9-6-10-22(24(18)29-25)17-7-4-3-5-8-17/h3-5,7-8,11-16,22H,6,9-10H2,1-2H3,(H,26,28,29).
What are the key properties of N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine?
N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine has a molecular weight of 411.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine is sourced from PubChem (CID 71449356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).