4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine

C22H39N5 — CID 23086379

IUPAC4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCCCCC(CC)CN1CCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C22H39N5/c1-3-5-10-19(4-2)17-26-16-12-20(18-26)24-22-23-13-11-21(25-22)27-14-8-6-7-9-15-27/h11,13,19-20H,3-10,12,14-18H2,1-2H3,(H,23,24,25)
InChIKeyVUUPXUMGOOACTA-UHFFFAOYSA-N
MW373.59 g/mol
LogP4.56
Rot. Bonds9

About 4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 23086379) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID23086379
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCCCCC(CC)CN1CCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C22H39N5/c1-3-5-10-19(4-2)17-26-16-12-20(18-26)24-22-23-13-11-21(25-22)27-14-8-6-7-9-15-27/h11,13,19-20H,3-10,12,14-18H2,1-2H3,(H,23,24,25)
InChIKeyVUUPXUMGOOACTA-UHFFFAOYSA-N
XLogP4.56
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086135
4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903182
4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66903048
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine
CID 66903224
4-(azepan-1-yl)-N-[1-(2,6-dimethylhept-5-enyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903058
4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
CID 66903517
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-propylpiperidin-4-yl)azepan-3-amine
CID 66903567
4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
(2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol
CID 142906400
N-cyclohexyl-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112884933
4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 23086210
4-(azepan-1-yl)-N-[1-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903798

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine (CID 23086379) is 4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine is CCCCC(CC)CN1CCC(Nc2nccc(N3CCCCCC3)n2)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is VUUPXUMGOOACTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-3-5-10-19(4-2)17-26-16-12-20(18-26)24-22-23-13-11-21(25-22)27-14-8-6-7-9-15-27/h11,13,19-20H,3-10,12,14-18H2,1-2H3,(H,23,24,25).
What are the key properties of 4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 373.59 g/mol, XLogP of 4.56, 9 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-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 23086379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).