(4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone

C17H21N5O3 — CID 154781016

IUPAC(4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(OC)nc(C(=O)N2CCCN(c3ccncc3)CC2)n1
InChIInChI=1S/C17H21N5O3/c1-24-14-12-15(25-2)20-16(19-14)17(23)22-9-3-8-21(10-11-22)13-4-6-18-7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyWDVLHJHBMDTOIN-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.24
Rot. Bonds4

About (4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone

(4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone (PubChem CID 154781016) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone
PubChem CID154781016
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(OC)nc(C(=O)N2CCCN(c3ccncc3)CC2)n1
InChIInChI=1S/C17H21N5O3/c1-24-14-12-15(25-2)20-16(19-14)17(23)22-9-3-8-21(10-11-22)13-4-6-18-7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyWDVLHJHBMDTOIN-UHFFFAOYSA-N
XLogP1.24
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 167743168
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
[4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203696
(2,4-dimethoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228487
(5-fluoro-2-methoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38029328
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 136542255
1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone
CID 50978683
[(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 99932161
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131
(2,4-difluoro-6-hydroxyphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 86861764
5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 138387802

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone (CID 154781016) is (4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone is COc1cc(OC)nc(C(=O)N2CCCN(c3ccncc3)CC2)n1.
What is the InChIKey of (4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is WDVLHJHBMDTOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-24-14-12-15(25-2)20-16(19-14)17(23)22-9-3-8-21(10-11-22)13-4-6-18-7-5-13/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of (4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone?
(4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 343.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 154781016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).