(1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol

C21H28N4O — CID 95880758

IUPAC(1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol
SMILESCN(CC[C@@H](O)c1ccccc1)c1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C21H28N4O/c1-25(14-11-19(26)15-5-3-2-4-6-15)21-17-9-12-22-13-10-18(17)23-20(24-21)16-7-8-16/h2-6,16,19,22,26H,7-14H2,1H3/t19-/m1/s1
InChIKeyMFLGKRMYLOINMK-LJQANCHMSA-N
MW352.48 g/mol
LogP2.60
Rot. Bonds6

About (1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol

(1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol (PubChem CID 95880758) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol
PubChem CID95880758
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol
SMILESCN(CC[C@@H](O)c1ccccc1)c1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C21H28N4O/c1-25(14-11-19(26)15-5-3-2-4-6-15)21-17-9-12-22-13-10-18(17)23-20(24-21)16-7-8-16/h2-6,16,19,22,26H,7-14H2,1H3/t19-/m1/s1
InChIKeyMFLGKRMYLOINMK-LJQANCHMSA-N
XLogP2.60
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol with MolForge

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Related Compounds

(1S)-3-[(6-cyclopropylpyrimidin-4-yl)-methylamino]-1-phenylpropan-1-ol
CID 97113424
3-[(2-amino-5-ethylpyrimidin-4-yl)-methylamino]-1-phenylpropan-1-ol
CID 72937417
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-hydroxy-3-phenylpropyl)-1-methylurea
CID 122561757
3-[methyl(oxan-4-yl)amino]-1-phenylpropan-1-ol
CID 62613095
2-(ethoxymethyl)-N-methyl-N-(2-phenoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56893244
N,2-dimethyl-N-(3-methylbutyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145301
4-[4-[(3-hydroxy-3-phenylpropyl)-methylamino]cyclohexyl]phenol
CID 21260460
2-N,2-N,4-N-trimethyl-4-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 95201074
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56883022
N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide
CID 59648964
3-[2-(dimethylamino)ethyl-methylamino]-1-phenylpropan-1-ol
CID 63700698
2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56903766

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol?
The IUPAC name of (1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol (CID 95880758) is (1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol?
The canonical SMILES for (1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol is CN(CC[C@@H](O)c1ccccc1)c1nc(C2CC2)nc2c1CCNCC2.
What is the InChIKey of (1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol?
The InChIKey is MFLGKRMYLOINMK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28N4O/c1-25(14-11-19(26)15-5-3-2-4-6-15)21-17-9-12-22-13-10-18(17)23-20(24-21)16-7-8-16/h2-6,16,19,22,26H,7-14H2,1H3/t19-/m1/s1.
What are the key properties of (1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol?
(1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol has a molecular weight of 352.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-methylamino]-1-phenylpropan-1-ol is sourced from PubChem (CID 95880758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).