(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

C23H25N7O — CID 29160218

IUPAC(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESC[C@@H]1CC(=O)c2c(nc(N3CCN(c4ncccn4)CC3)nc2Nc2ccccc2)C1
InChIInChI=1S/C23H25N7O/c1-16-14-18-20(19(31)15-16)21(26-17-6-3-2-4-7-17)28-23(27-18)30-12-10-29(11-13-30)22-24-8-5-9-25-22/h2-9,16H,10-15H2,1H3,(H,26,27,28)/t16-/m0/s1
InChIKeyVZYDMFOPPHJKOE-INIZCTEOSA-N
MW415.50 g/mol
LogP3.10
Rot. Bonds4

About (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 29160218) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID29160218
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESC[C@@H]1CC(=O)c2c(nc(N3CCN(c4ncccn4)CC3)nc2Nc2ccccc2)C1
InChIInChI=1S/C23H25N7O/c1-16-14-18-20(19(31)15-16)21(26-17-6-3-2-4-7-17)28-23(27-18)30-12-10-29(11-13-30)22-24-8-5-9-25-22/h2-9,16H,10-15H2,1H3,(H,26,27,28)/t16-/m0/s1
InChIKeyVZYDMFOPPHJKOE-INIZCTEOSA-N
XLogP3.10
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (CID 29160218) is (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is C[C@@H]1CC(=O)c2c(nc(N3CCN(c4ncccn4)CC3)nc2Nc2ccccc2)C1.
What is the InChIKey of (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is VZYDMFOPPHJKOE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N7O/c1-16-14-18-20(19(31)15-16)21(26-17-6-3-2-4-7-17)28-23(27-18)30-12-10-29(11-13-30)22-24-8-5-9-25-22/h2-9,16H,10-15H2,1H3,(H,26,27,28)/t16-/m0/s1.
What are the key properties of (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 415.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 29160218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).