1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane

C19H32N4O — CID 163223465

IUPAC1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane
SMILESCCc1c(C)nc(OC[C@@H]2CCCN2C)nc1N1CCCCCC1
InChIInChI=1S/C19H32N4O/c1-4-17-15(2)20-19(24-14-16-10-9-11-22(16)3)21-18(17)23-12-7-5-6-8-13-23/h16H,4-14H2,1-3H3/t16-/m0/s1
InChIKeySZHCDGNSPIHGJO-INIZCTEOSA-N
MW332.49 g/mol
LogP3.20
Rot. Bonds5

About 1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane

1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane (PubChem CID 163223465) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane
PubChem CID163223465
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane
SMILESCCc1c(C)nc(OC[C@@H]2CCCN2C)nc1N1CCCCCC1
InChIInChI=1S/C19H32N4O/c1-4-17-15(2)20-19(24-14-16-10-9-11-22(16)3)21-18(17)23-12-7-5-6-8-13-23/h16H,4-14H2,1-3H3/t16-/m0/s1
InChIKeySZHCDGNSPIHGJO-INIZCTEOSA-N
XLogP3.20
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N,5-diethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-amine
CID 142595686
4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175100532
[4-methyl-2-[(1-methylpiperidin-2-yl)methoxy]pyrimidin-5-yl]methanol
CID 83184394
7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylspiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]
CID 164980472
5-ethyl-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 879100
4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 174149412
5-bromo-2-[(1-methylpiperidin-2-yl)methoxy]pyrimidine
CID 65469032
4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 171102292
2-[(1-methylpiperidin-2-yl)methoxy]pyrimidin-5-amine
CID 65472450
4-[4-bromo-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid
CID 174234411
1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389808
8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
CID 166673469

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane?
The IUPAC name of 1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane (CID 163223465) is 1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane?
The canonical SMILES for 1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane is CCc1c(C)nc(OC[C@@H]2CCCN2C)nc1N1CCCCCC1.
What is the InChIKey of 1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane?
The InChIKey is SZHCDGNSPIHGJO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H32N4O/c1-4-17-15(2)20-19(24-14-16-10-9-11-22(16)3)21-18(17)23-12-7-5-6-8-13-23/h16H,4-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane?
1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane has a molecular weight of 332.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane is sourced from PubChem (CID 163223465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).