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

C21H37N5 — CID 66903067

IUPAC4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
SMILESCCC(CC)CN1CCCC1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C21H37N5/c1-3-18(4-2)17-26-15-9-10-19(26)16-23-21-22-12-11-20(24-21)25-13-7-5-6-8-14-25/h11-12,18-19H,3-10,13-17H2,1-2H3,(H,22,23,24)
InChIKeyQQAVMEGVIRTJLV-UHFFFAOYSA-N
MW359.56 g/mol
LogP4.17
Rot. Bonds8

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

4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine (PubChem CID 66903067) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
PubChem CID66903067
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
SMILESCCC(CC)CN1CCCC1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C21H37N5/c1-3-18(4-2)17-26-15-9-10-19(26)16-23-21-22-12-11-20(24-21)25-13-7-5-6-8-14-25/h11-12,18-19H,3-10,13-17H2,1-2H3,(H,22,23,24)
InChIKeyQQAVMEGVIRTJLV-UHFFFAOYSA-N
XLogP4.17
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine (CID 66903067) is 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine is CCC(CC)CN1CCCC1CNc1nccc(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The InChIKey is QQAVMEGVIRTJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-3-18(4-2)17-26-15-9-10-19(26)16-23-21-22-12-11-20(24-21)25-13-7-5-6-8-14-25/h11-12,18-19H,3-10,13-17H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine has a molecular weight of 359.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 66903067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).