N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine

C25H28N4O2 — CID 58199790

IUPACN-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine
SMILESc1cc(NC2CCNCC2)cc(-c2ccnc(CCCc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C25H28N4O2/c1(3-18-7-8-23-24(15-18)31-17-30-23)6-25-27-14-11-22(29-25)19-4-2-5-21(16-19)28-20-9-12-26-13-10-20/h2,4-5,7-8,11,14-16,20,26,28H,1,3,6,9-10,12-13,17H2
InChIKeyQUIOPKYRJAYHAW-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.21
Rot. Bonds7

About N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine

N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine (PubChem CID 58199790) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine
PubChem CID58199790
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine
SMILESc1cc(NC2CCNCC2)cc(-c2ccnc(CCCc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C25H28N4O2/c1(3-18-7-8-23-24(15-18)31-17-30-23)6-25-27-14-11-22(29-25)19-4-2-5-21(16-19)28-20-9-12-26-13-10-20/h2,4-5,7-8,11,14-16,20,26,28H,1,3,6,9-10,12-13,17H2
InChIKeyQUIOPKYRJAYHAW-UHFFFAOYSA-N
XLogP4.21
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-[3-(piperidin-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199828
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-amine
CID 58603442
tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate
CID 58199849
4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine
CID 116899243
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199964
1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane
CID 58199912
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
CID 82483287
3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199726
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112932953
2-(1,3-benzodioxol-5-yl)-N-methyl-1-pyrrolidin-3-ylethanamine
CID 68690965
N-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-3-amine
CID 79730682

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine?
The IUPAC name of N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine (CID 58199790) is N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine.
What is the SMILES notation for N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine?
The canonical SMILES for N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine is c1cc(NC2CCNCC2)cc(-c2ccnc(CCCc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine?
The InChIKey is QUIOPKYRJAYHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1(3-18-7-8-23-24(15-18)31-17-30-23)6-25-27-14-11-22(29-25)19-4-2-5-21(16-19)28-20-9-12-26-13-10-20/h2,4-5,7-8,11,14-16,20,26,28H,1,3,6,9-10,12-13,17H2.
What are the key properties of N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine?
N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine has a molecular weight of 416.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-(1,3-benzodioxol-5-yl)propyl]pyrimidin-4-yl]phenyl]piperidin-4-amine is sourced from PubChem (CID 58199790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).