1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane

C19H27N5 — CID 56893832

IUPAC1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane
SMILESCc1cc(N2CCCN(Cc3ccnc(C(C)C)n3)CC2)ccn1
InChIInChI=1S/C19H27N5/c1-15(2)19-21-7-5-17(22-19)14-23-9-4-10-24(12-11-23)18-6-8-20-16(3)13-18/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyURKWMGGZUDFEBY-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.02
Rot. Bonds4

About 1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane

1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane (PubChem CID 56893832) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane
PubChem CID56893832
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane
SMILESCc1cc(N2CCCN(Cc3ccnc(C(C)C)n3)CC2)ccn1
InChIInChI=1S/C19H27N5/c1-15(2)19-21-7-5-17(22-19)14-23-9-4-10-24(12-11-23)18-6-8-20-16(3)13-18/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyURKWMGGZUDFEBY-UHFFFAOYSA-N
XLogP3.02
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 77098242
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 56886461
1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 99927335
2-methyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]propan-1-amine
CID 113482474
5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 91838471
5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole
CID 56895863
8-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 56866442
1-(2-methyl-4-pyridinyl)-4-(1,3,5-triazin-2-yl)-1,4-diazepane
CID 91782484
2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 135106341
1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 95811450
4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine
CID 56890608
5-methyl-5-[1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 56713229

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane (CID 56893832) is 1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane is Cc1cc(N2CCCN(Cc3ccnc(C(C)C)n3)CC2)ccn1.
What is the InChIKey of 1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane?
The InChIKey is URKWMGGZUDFEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5/c1-15(2)19-21-7-5-17(22-19)14-23-9-4-10-24(12-11-23)18-6-8-20-16(3)13-18/h5-8,13,15H,4,9-12,14H2,1-3H3.
What are the key properties of 1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane?
1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane has a molecular weight of 325.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 56893832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).