N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine

C19H31N7 — CID 95862726

IUPACN,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
SMILESCCCc1cnc(C)nc1N1CCC[C@H](c2nnc(CN(C)C)n2C)C1
InChIInChI=1S/C19H31N7/c1-6-8-15-11-20-14(2)21-18(15)26-10-7-9-16(12-26)19-23-22-17(25(19)5)13-24(3)4/h11,16H,6-10,12-13H2,1-5H3/t16-/m0/s1
InChIKeyZCORXZUPKDJNGW-INIZCTEOSA-N
MW357.51 g/mol
LogP2.31
Rot. Bonds6

About N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine

N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 95862726) has the molecular formula C19H31N7 and a molecular weight of 357.51 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
PubChem CID95862726
Molecular FormulaC19H31N7
Molecular Weight357.51 g/mol
Exact Mass357.26
IUPAC NameN,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
SMILESCCCc1cnc(C)nc1N1CCC[C@H](c2nnc(CN(C)C)n2C)C1
InChIInChI=1S/C19H31N7/c1-6-8-15-11-20-14(2)21-18(15)26-10-7-9-16(12-26)19-23-22-17(25(19)5)13-24(3)4/h11,16H,6-10,12-13H2,1-5H3/t16-/m0/s1
InChIKeyZCORXZUPKDJNGW-INIZCTEOSA-N
XLogP2.31
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine (CID 95862726) is N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine is CCCc1cnc(C)nc1N1CCC[C@H](c2nnc(CN(C)C)n2C)C1.
What is the InChIKey of N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ZCORXZUPKDJNGW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31N7/c1-6-8-15-11-20-14(2)21-18(15)26-10-7-9-16(12-26)19-23-22-17(25(19)5)13-24(3)4/h11,16H,6-10,12-13H2,1-5H3/t16-/m0/s1.
What are the key properties of N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 357.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-methyl-5-[(3S)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 95862726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).