4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine

C18H31N5O — CID 66903722

IUPAC4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
SMILESCOCCN1CCCC1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C18H31N5O/c1-24-14-13-22-12-6-7-16(22)15-20-18-19-9-8-17(21-18)23-10-4-2-3-5-11-23/h8-9,16H,2-7,10-15H2,1H3,(H,19,20,21)
InChIKeyBYAYFVMFYLTTET-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.38
Rot. Bonds7

About 4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine (PubChem CID 66903722) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
PubChem CID66903722
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
SMILESCOCCN1CCCC1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C18H31N5O/c1-24-14-13-22-12-6-7-16(22)15-20-18-19-9-8-17(21-18)23-10-4-2-3-5-11-23/h8-9,16H,2-7,10-15H2,1H3,(H,19,20,21)
InChIKeyBYAYFVMFYLTTET-UHFFFAOYSA-N
XLogP2.38
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine (CID 66903722) is 4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine is COCCN1CCCC1CNc1nccc(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The InChIKey is BYAYFVMFYLTTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-24-14-13-22-12-6-7-16(22)15-20-18-19-9-8-17(21-18)23-10-4-2-3-5-11-23/h8-9,16H,2-7,10-15H2,1H3,(H,19,20,21).
What are the key properties of 4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine has a molecular weight of 333.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 66903722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).