N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine

C21H37N5 — CID 42217181

IUPACN-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine
SMILESCCN1CCC(N[C@@H](C)c2cnc(N3CCCCCCC3)nc2C)CC1
InChIInChI=1S/C21H37N5/c1-4-25-14-10-19(11-15-25)23-17(2)20-16-22-21(24-18(20)3)26-12-8-6-5-7-9-13-26/h16-17,19,23H,4-15H2,1-3H3/t17-/m0/s1
InChIKeyBXKDUIMUFCJLBQ-KRWDZBQOSA-N
MW359.56 g/mol
LogP3.69
Rot. Bonds5

About N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine

N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine (PubChem CID 42217181) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine
PubChem CID42217181
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC NameN-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine
SMILESCCN1CCC(N[C@@H](C)c2cnc(N3CCCCCCC3)nc2C)CC1
InChIInChI=1S/C21H37N5/c1-4-25-14-10-19(11-15-25)23-17(2)20-16-22-21(24-18(20)3)26-12-8-6-5-7-9-13-26/h16-17,19,23H,4-15H2,1-3H3/t17-/m0/s1
InChIKeyBXKDUIMUFCJLBQ-KRWDZBQOSA-N
XLogP3.69
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine?
The IUPAC name of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine (CID 42217181) is N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine?
The canonical SMILES for N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine is CCN1CCC(N[C@@H](C)c2cnc(N3CCCCCCC3)nc2C)CC1.
What is the InChIKey of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine?
The InChIKey is BXKDUIMUFCJLBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H37N5/c1-4-25-14-10-19(11-15-25)23-17(2)20-16-22-21(24-18(20)3)26-12-8-6-5-7-9-13-26/h16-17,19,23H,4-15H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine?
N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine has a molecular weight of 359.56 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-1-ethylpiperidin-4-amine is sourced from PubChem (CID 42217181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).