4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C19H28N6O — CID 98771505

IUPAC4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOC[C@@H]1CCN(c2ncnc3c2CCN(Cc2cncn2C)CC3)C1
InChIInChI=1S/C19H28N6O/c1-23-14-20-9-16(23)11-24-6-4-17-18(5-7-24)21-13-22-19(17)25-8-3-15(10-25)12-26-2/h9,13-15H,3-8,10-12H2,1-2H3/t15-/m1/s1
InChIKeyVYEYPNNMQSOHKH-OAHLLOKOSA-N
MW356.47 g/mol
LogP1.28
Rot. Bonds5

About 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 98771505) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID98771505
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOC[C@@H]1CCN(c2ncnc3c2CCN(Cc2cncn2C)CC3)C1
InChIInChI=1S/C19H28N6O/c1-23-14-20-9-16(23)11-24-6-4-17-18(5-7-24)21-13-22-19(17)25-8-3-15(10-25)12-26-2/h9,13-15H,3-8,10-12H2,1-2H3/t15-/m1/s1
InChIKeyVYEYPNNMQSOHKH-OAHLLOKOSA-N
XLogP1.28
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 98771505) is 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is COC[C@@H]1CCN(c2ncnc3c2CCN(Cc2cncn2C)CC3)C1.
What is the InChIKey of 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is VYEYPNNMQSOHKH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N6O/c1-23-14-20-9-16(23)11-24-6-4-17-18(5-7-24)21-13-22-19(17)25-8-3-15(10-25)12-26-2/h9,13-15H,3-8,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 356.47 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-7-[(3-methylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 98771505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).