[6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

C21H30N6O — CID 138386158

IUPAC[6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCCCc1cnc(C)nc1N1CCCN(C(=O)c2ccc(N(C)C)nc2)CC1
InChIInChI=1S/C21H30N6O/c1-5-7-17-14-22-16(2)24-20(17)26-10-6-11-27(13-12-26)21(28)18-8-9-19(23-15-18)25(3)4/h8-9,14-15H,5-7,10-13H2,1-4H3
InChIKeyOFXJXJWQTINNAS-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.55
Rot. Bonds5

About [6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

[6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138386158) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is [6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138386158
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name[6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCCCc1cnc(C)nc1N1CCCN(C(=O)c2ccc(N(C)C)nc2)CC1
InChIInChI=1S/C21H30N6O/c1-5-7-17-14-22-16(2)24-20(17)26-10-6-11-27(13-12-26)21(28)18-8-9-19(23-15-18)25(3)4/h8-9,14-15H,5-7,10-13H2,1-4H3
InChIKeyOFXJXJWQTINNAS-UHFFFAOYSA-N
XLogP2.55
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 138386158) is [6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is CCCc1cnc(C)nc1N1CCCN(C(=O)c2ccc(N(C)C)nc2)CC1.
What is the InChIKey of [6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is OFXJXJWQTINNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-5-7-17-14-22-16(2)24-20(17)26-10-6-11-27(13-12-26)21(28)18-8-9-19(23-15-18)25(3)4/h8-9,14-15H,5-7,10-13H2,1-4H3.
What are the key properties of [6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
[6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-3-pyridinyl]-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138386158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).