1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone

C20H27N5O2 — CID 167933052

IUPAC1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone
SMILESCc1ccccc1OC(C)CNc1ncc(C(=O)N2CCCNCC2)cn1
InChIInChI=1S/C20H27N5O2/c1-15-6-3-4-7-18(15)27-16(2)12-22-20-23-13-17(14-24-20)19(26)25-10-5-8-21-9-11-25/h3-4,6-7,13-14,16,21H,5,8-12H2,1-2H3,(H,22,23,24)
InChIKeyWZSFBERBVJNIKN-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.10
Rot. Bonds6

About 1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone

1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone (PubChem CID 167933052) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone
PubChem CID167933052
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone
SMILESCc1ccccc1OC(C)CNc1ncc(C(=O)N2CCCNCC2)cn1
InChIInChI=1S/C20H27N5O2/c1-15-6-3-4-7-18(15)27-16(2)12-22-20-23-13-17(14-24-20)19(26)25-10-5-8-21-9-11-25/h3-4,6-7,13-14,16,21H,5,8-12H2,1-2H3,(H,22,23,24)
InChIKeyWZSFBERBVJNIKN-UHFFFAOYSA-N
XLogP2.10
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylpropylamino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109248626
ethyl 4-[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109255699
1-[4-[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254606
5-[2-(2-methylphenoxy)propylamino]pyrazine-2-carboxylic acid
CID 122048266
(3R)-3-hydroxy-N-[2-(2-methylphenoxy)propyl]piperidine-1-carboxamide
CID 167822127
(2-methylpyrimidin-5-yl)-piperazin-1-ylmethanone
CID 82507134
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
1,4-diazepan-1-yl-[6-(4-fluorophenoxy)-3-pyridinyl]methanone
CID 24770965
[2-(2-methyl-6-propan-2-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249307
2-(2-methylphenoxy)-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 17196352
1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone
CID 107147061
[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249233

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone (CID 167933052) is 1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone is Cc1ccccc1OC(C)CNc1ncc(C(=O)N2CCCNCC2)cn1.
What is the InChIKey of 1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone?
The InChIKey is WZSFBERBVJNIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-15-6-3-4-7-18(15)27-16(2)12-22-20-23-13-17(14-24-20)19(26)25-10-5-8-21-9-11-25/h3-4,6-7,13-14,16,21H,5,8-12H2,1-2H3,(H,22,23,24).
What are the key properties of 1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone?
1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone has a molecular weight of 369.47 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[2-[2-(2-methylphenoxy)propylamino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 167933052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).