5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile

C29H25N5O — CID 70304746

IUPAC5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3cc(C#N)cc(C#N)c3)c2)N=C1N
InChIInChI=1S/C29H25N5O/c1-29(25-5-3-4-23(15-25)24-13-18(16-30)12-19(14-24)17-31)26(27(35)34(2)28(32)33-29)22-10-8-21(9-11-22)20-6-7-20/h3-5,8-15,20,26H,6-7H2,1-2H3,(H2,32,33)/t26-,29-/m1/s1
InChIKeyGZTHNAPJUIFOHR-GGXMVOPNSA-N
MW459.55 g/mol
LogP4.76
Rot. Bonds4

About 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile

5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 70304746) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile
PubChem CID70304746
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC Name5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3cc(C#N)cc(C#N)c3)c2)N=C1N
InChIInChI=1S/C29H25N5O/c1-29(25-5-3-4-23(15-25)24-13-18(16-30)12-19(14-24)17-31)26(27(35)34(2)28(32)33-29)22-10-8-21(9-11-22)20-6-7-20/h3-5,8-15,20,26H,6-7H2,1-2H3,(H2,32,33)/t26-,29-/m1/s1
InChIKeyGZTHNAPJUIFOHR-GGXMVOPNSA-N
XLogP4.76
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile (CID 70304746) is 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile is CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3cc(C#N)cc(C#N)c3)c2)N=C1N.
What is the InChIKey of 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is GZTHNAPJUIFOHR-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H25N5O/c1-29(25-5-3-4-23(15-25)24-13-18(16-30)12-19(14-24)17-31)26(27(35)34(2)28(32)33-29)22-10-8-21(9-11-22)20-6-7-20/h3-5,8-15,20,26H,6-7H2,1-2H3,(H2,32,33)/t26-,29-/m1/s1.
What are the key properties of 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile?
5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 459.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 70304746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).