1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone

C18H21N5O3 — CID 70744429

IUPAC1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(N)nc2-c2ccccc2)CC(O)C1
InChIInChI=1S/C18H21N5O3/c1-12(24)22-7-8-23(11-14(25)10-22)17(26)15-9-20-18(19)21-16(15)13-5-3-2-4-6-13/h2-6,9,14,25H,7-8,10-11H2,1H3,(H2,19,20,21)
InChIKeyZGDDBMRBCJZAGU-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.39
Rot. Bonds2

About 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 70744429) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID70744429
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(N)nc2-c2ccccc2)CC(O)C1
InChIInChI=1S/C18H21N5O3/c1-12(24)22-7-8-23(11-14(25)10-22)17(26)15-9-20-18(19)21-16(15)13-5-3-2-4-6-13/h2-6,9,14,25H,7-8,10-11H2,1H3,(H2,19,20,21)
InChIKeyZGDDBMRBCJZAGU-UHFFFAOYSA-N
XLogP0.39
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-((4-(4-Hydroxypiperidin-1-Yl)phenyl)amino)-5,11-Dimethyl-5h-Benzo[e]pyrimido [5,4-B][1,4]diazepin-6(11h)-One
CID 54592204
Phenyl{4-[4-(trifluoromethyl)-2-pyrimidinyl]-1,4-diazepan-1-yl}methanone
CID 2811906
5-(2-Aminopyrimidin-4-yl)-1-(2-hydroxyethyl)-2-phenyl-1Hpyrrole-3-carboxamide
CID 49787821
1-[(5-Benzoyl-4-ethylpyrimidin-2-yl)-methylamino]-3-methylpyrrole-2,5-dione
CID 44319962
N-methyl-2,4-diphenylpyrimidine-5-carboxamide
CID 1470753
N,N-dimethyl-2,4-diphenylpyrimidine-5-carboxamide
CID 1470760
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-2-((2-hydroxyethyl)(phenyl)amino)pyrimidine-5-carboxamide [150]
CID 87356356
N-allyl-2,4-diphenyl-5-pyrimidinecarboxamide
CID 3583594
2,4-diphenyl-N-propylpyrimidine-5-carboxamide
CID 3583595
N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide
CID 163254640
N-(2-((4,6-dimethylpyrimidin-2-yl)(methyl)amino)ethyl)-N-ethyl-2-phenylnicotinamide
CID 121427021
N-[3-(Diethylamino)propyl]-2-(methylsulfanyl)-4-phenylpyrimidine-5-carboxamide
CID 16021828

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 70744429) is 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnc(N)nc2-c2ccccc2)CC(O)C1.
What is the InChIKey of 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZGDDBMRBCJZAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12(24)22-7-8-23(11-14(25)10-22)17(26)15-9-20-18(19)21-16(15)13-5-3-2-4-6-13/h2-6,9,14,25H,7-8,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 355.40 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70744429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).