1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one

C34H45N9O2 — CID 161223487

IUPAC1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(N3CCC(C#N)C3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(N3CCCCC3)c2)N=C1N
InChIInChI=1S/C17H21N5O.C17H24N4O/c1-17(9-15(23)21(2)16(19)20-17)13-4-3-5-14(8-13)22-7-6-12(10-18)11-22;1-17(12-15(22)20(2)16(18)19-17)13-7-6-8-14(11-13)21-9-4-3-5-10-21/h3-5,8,12H,6-7,9,11H2,1-2H3,(H2,19,20);6-8,11H,3-5,9-10,12H2,1-2H3,(H2,18,19)/t12?,17-;17-/m00/s1
InChIKeyUXUZUKJZUNPWAS-NVWGBZQDSA-N
MW611.80 g/mol
LogP3.50
Rot. Bonds4

About 1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one

1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one (PubChem CID 161223487) has the molecular formula C34H45N9O2 and a molecular weight of 611.80 g/mol. Its IUPAC name is 1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one
PubChem CID161223487
Molecular FormulaC34H45N9O2
Molecular Weight611.80 g/mol
Exact Mass611.37
IUPAC Name1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(N3CCC(C#N)C3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(N3CCCCC3)c2)N=C1N
InChIInChI=1S/C17H21N5O.C17H24N4O/c1-17(9-15(23)21(2)16(19)20-17)13-4-3-5-14(8-13)22-7-6-12(10-18)11-22;1-17(12-15(22)20(2)16(18)19-17)13-7-6-8-14(11-13)21-9-4-3-5-10-21/h3-5,8,12H,6-7,9,11H2,1-2H3,(H2,19,20);6-8,11H,3-5,9-10,12H2,1-2H3,(H2,18,19)/t12?,17-;17-/m00/s1
InChIKeyUXUZUKJZUNPWAS-NVWGBZQDSA-N
XLogP3.50
TPSA147.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.80
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one?
The IUPAC name of 1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one (CID 161223487) is 1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one.
What is the SMILES notation for 1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one?
The canonical SMILES for 1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cccc(N3CCC(C#N)C3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(N3CCCCC3)c2)N=C1N.
What is the InChIKey of 1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one?
The InChIKey is UXUZUKJZUNPWAS-NVWGBZQDSA-N. The full InChI is InChI=1S/C17H21N5O.C17H24N4O/c1-17(9-15(23)21(2)16(19)20-17)13-4-3-5-14(8-13)22-7-6-12(10-18)11-22;1-17(12-15(22)20(2)16(18)19-17)13-7-6-8-14(11-13)21-9-4-3-5-10-21/h3-5,8,12H,6-7,9,11H2,1-2H3,(H2,19,20);6-8,11H,3-5,9-10,12H2,1-2H3,(H2,18,19)/t12?,17-;17-/m00/s1.
What are the key properties of 1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one?
1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one has a molecular weight of 611.80 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]pyrrolidine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 161223487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).