4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine

C21H33N5 — CID 23086210

IUPAC4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESC1=CCC(CN2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C21H33N5/c1-2-7-14-26(13-6-1)20-10-12-22-21(24-20)23-19-11-15-25(17-19)16-18-8-4-3-5-9-18/h3-4,10,12,18-19H,1-2,5-9,11,13-17H2,(H,22,23,24)
InChIKeyDCPXGCJBPJCMAC-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.70
Rot. Bonds5

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

4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 23086210) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID23086210
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC Name4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESC1=CCC(CN2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C21H33N5/c1-2-7-14-26(13-6-1)20-10-12-22-21(24-20)23-19-11-15-25(17-19)16-18-8-4-3-5-9-18/h3-4,10,12,18-19H,1-2,5-9,11,13-17H2,(H,22,23,24)
InChIKeyDCPXGCJBPJCMAC-UHFFFAOYSA-N
XLogP3.70
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine (CID 23086210) is 4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine is C1=CCC(CN2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is DCPXGCJBPJCMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5/c1-2-7-14-26(13-6-1)20-10-12-22-21(24-20)23-19-11-15-25(17-19)16-18-8-4-3-5-9-18/h3-4,10,12,18-19H,1-2,5-9,11,13-17H2,(H,22,23,24).
What are the key properties of 4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 355.53 g/mol, XLogP of 3.70, 5 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-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 23086210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).