N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide

C22H28N4O2 — CID 143432461

IUPACN-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(C2CN=C(Nc3cccc(C(=O)N[C@@H](C)CO)c3)N(C)C2)cc1
InChIInChI=1S/C22H28N4O2/c1-15-7-9-17(10-8-15)19-12-23-22(26(3)13-19)25-20-6-4-5-18(11-20)21(28)24-16(2)14-27/h4-11,16,19,27H,12-14H2,1-3H3,(H,23,25)(H,24,28)/t16-,19?/m0/s1
InChIKeySBOLHMHZMHJMPO-UCFFOFKASA-N
MW380.49 g/mol
LogP2.60
Rot. Bonds5

About N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide

N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide (PubChem CID 143432461) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide
PubChem CID143432461
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(C2CN=C(Nc3cccc(C(=O)N[C@@H](C)CO)c3)N(C)C2)cc1
InChIInChI=1S/C22H28N4O2/c1-15-7-9-17(10-8-15)19-12-23-22(26(3)13-19)25-20-6-4-5-18(11-20)21(28)24-16(2)14-27/h4-11,16,19,27H,12-14H2,1-3H3,(H,23,25)(H,24,28)/t16-,19?/m0/s1
InChIKeySBOLHMHZMHJMPO-UCFFOFKASA-N
XLogP2.60
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide (CID 143432461) is N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide is Cc1ccc(C2CN=C(Nc3cccc(C(=O)N[C@@H](C)CO)c3)N(C)C2)cc1.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide?
The InChIKey is SBOLHMHZMHJMPO-UCFFOFKASA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15-7-9-17(10-8-15)19-12-23-22(26(3)13-19)25-20-6-4-5-18(11-20)21(28)24-16(2)14-27/h4-11,16,19,27H,12-14H2,1-3H3,(H,23,25)(H,24,28)/t16-,19?/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide?
N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide has a molecular weight of 380.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-3-[[1-methyl-5-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 143432461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).