N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine

C18H23N7 — CID 131932037

IUPACN-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine
SMILESCCn1cnnc1CN(C)Cc1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C18H23N7/c1-3-25-14-22-23-17(25)13-24(2)12-16-10-20-18(21-11-16)19-9-15-7-5-4-6-8-15/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,19,20,21)
InChIKeyMVKALACOUFEFRF-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.33
Rot. Bonds8

About N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine

N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine (PubChem CID 131932037) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine
PubChem CID131932037
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC NameN-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine
SMILESCCn1cnnc1CN(C)Cc1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C18H23N7/c1-3-25-14-22-23-17(25)13-24(2)12-16-10-20-18(21-11-16)19-9-15-7-5-4-6-8-15/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,19,20,21)
InChIKeyMVKALACOUFEFRF-UHFFFAOYSA-N
XLogP2.33
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine?
The IUPAC name of N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine (CID 131932037) is N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine is CCn1cnnc1CN(C)Cc1cnc(NCc2ccccc2)nc1.
What is the InChIKey of N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine?
The InChIKey is MVKALACOUFEFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7/c1-3-25-14-22-23-17(25)13-24(2)12-16-10-20-18(21-11-16)19-9-15-7-5-4-6-8-15/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,19,20,21).
What are the key properties of N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine?
N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine has a molecular weight of 337.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrimidin-2-amine is sourced from PubChem (CID 131932037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).