N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

C22H26N6O — CID 136887933

IUPACN-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(c2ccc(N(C)C)cc2)Nc2ncnn2[C@@H]1c1ccccc1
InChIInChI=1S/C22H26N6O/c1-4-18(29)25-20-19(15-10-12-17(13-11-15)27(2)3)26-22-23-14-24-28(22)21(20)16-8-6-5-7-9-16/h5-14,19-21H,4H2,1-3H3,(H,25,29)(H,23,24,26)/t19?,20-,21-/m1/s1
InChIKeyDWVFDAOKXDYKMP-RWLBOTFQSA-N
MW390.49 g/mol
LogP3.00
Rot. Bonds5

About N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 136887933) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
PubChem CID136887933
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC NameN-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(c2ccc(N(C)C)cc2)Nc2ncnn2[C@@H]1c1ccccc1
InChIInChI=1S/C22H26N6O/c1-4-18(29)25-20-19(15-10-12-17(13-11-15)27(2)3)26-22-23-14-24-28(22)21(20)16-8-6-5-7-9-16/h5-14,19-21H,4H2,1-3H3,(H,25,29)(H,23,24,26)/t19?,20-,21-/m1/s1
InChIKeyDWVFDAOKXDYKMP-RWLBOTFQSA-N
XLogP3.00
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The IUPAC name of N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 136887933) is N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is CCC(=O)N[C@@H]1C(c2ccc(N(C)C)cc2)Nc2ncnn2[C@@H]1c1ccccc1.
What is the InChIKey of N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The InChIKey is DWVFDAOKXDYKMP-RWLBOTFQSA-N. The full InChI is InChI=1S/C22H26N6O/c1-4-18(29)25-20-19(15-10-12-17(13-11-15)27(2)3)26-22-23-14-24-28(22)21(20)16-8-6-5-7-9-16/h5-14,19-21H,4H2,1-3H3,(H,25,29)(H,23,24,26)/t19?,20-,21-/m1/s1.
What are the key properties of N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 390.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6R,7R)-5-[4-(dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 136887933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).