(2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone

C18H22N4O3 — CID 110128640

IUPAC(2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
SMILESCc1ncc(C(=O)N2CC[C@H](Oc3cccnc3)[C@@H](O)CC2)c(C)n1
InChIInChI=1S/C18H22N4O3/c1-12-15(11-20-13(2)21-12)18(24)22-8-5-16(23)17(6-9-22)25-14-4-3-7-19-10-14/h3-4,7,10-11,16-17,23H,5-6,8-9H2,1-2H3/t16-,17-/m0/s1
InChIKeyROQADNDOCVUSFX-IRXDYDNUSA-N
MW342.40 g/mol
LogP1.53
Rot. Bonds3

About (2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone

(2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone (PubChem CID 110128640) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
PubChem CID110128640
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
SMILESCc1ncc(C(=O)N2CC[C@H](Oc3cccnc3)[C@@H](O)CC2)c(C)n1
InChIInChI=1S/C18H22N4O3/c1-12-15(11-20-13(2)21-12)18(24)22-8-5-16(23)17(6-9-22)25-14-4-3-7-19-10-14/h3-4,7,10-11,16-17,23H,5-6,8-9H2,1-2H3/t16-,17-/m0/s1
InChIKeyROQADNDOCVUSFX-IRXDYDNUSA-N
XLogP1.53
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128660
2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128628
1-(2,4-dimethylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 110836362
[4-(2,4-dimethylpyrimidine-5-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 70773461
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one
CID 110128584
[4-(2,4-dimethylpyrimidine-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 70740198
1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone
CID 110128586
[(4S,5S)-4-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 110128554
[6-(2-methylsulfanylethylamino)-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 26405317
[4-[(1R)-1-(dimethylamino)ethyl]piperidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 97193736
[6-[[(1R)-1-cyclopropylethyl]amino]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 28851005
(4-pyridin-3-yloxypiperidin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 90649725

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
The IUPAC name of (2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone (CID 110128640) is (2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone.
What is the SMILES notation for (2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
The canonical SMILES for (2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone is Cc1ncc(C(=O)N2CC[C@H](Oc3cccnc3)[C@@H](O)CC2)c(C)n1.
What is the InChIKey of (2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
The InChIKey is ROQADNDOCVUSFX-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-15(11-20-13(2)21-12)18(24)22-8-5-16(23)17(6-9-22)25-14-4-3-7-19-10-14/h3-4,7,10-11,16-17,23H,5-6,8-9H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
(2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone has a molecular weight of 342.40 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone is sourced from PubChem (CID 110128640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).