N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine

C20H24N6 — CID 95555822

IUPACN-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine
SMILESCN1CC[C@H](Cn2ccnc2-c2cnc(NCc3ccccc3)nc2)C1
InChIInChI=1S/C20H24N6/c1-25-9-7-17(14-25)15-26-10-8-21-19(26)18-12-23-20(24-13-18)22-11-16-5-3-2-4-6-16/h2-6,8,10,12-13,17H,7,9,11,14-15H2,1H3,(H,22,23,24)/t17-/m0/s1
InChIKeyJXDPSUYHKHVEDA-KRWDZBQOSA-N
MW348.45 g/mol
LogP2.90
Rot. Bonds6

About N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine

N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine (PubChem CID 95555822) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine
PubChem CID95555822
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC NameN-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine
SMILESCN1CC[C@H](Cn2ccnc2-c2cnc(NCc3ccccc3)nc2)C1
InChIInChI=1S/C20H24N6/c1-25-9-7-17(14-25)15-26-10-8-21-19(26)18-12-23-20(24-13-18)22-11-16-5-3-2-4-6-16/h2-6,8,10,12-13,17H,7,9,11,14-15H2,1H3,(H,22,23,24)/t17-/m0/s1
InChIKeyJXDPSUYHKHVEDA-KRWDZBQOSA-N
XLogP2.90
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine (CID 95555822) is N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine is CN1CC[C@H](Cn2ccnc2-c2cnc(NCc3ccccc3)nc2)C1.
What is the InChIKey of N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine?
The InChIKey is JXDPSUYHKHVEDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N6/c1-25-9-7-17(14-25)15-26-10-8-21-19(26)18-12-23-20(24-13-18)22-11-16-5-3-2-4-6-16/h2-6,8,10,12-13,17H,7,9,11,14-15H2,1H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine?
N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine has a molecular weight of 348.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 95555822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).