N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine

C21H28N6 — CID 99955181

IUPACN-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine
SMILESCc1nn(C)c(C)c1[C@H](C)N(C)Cc1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C21H28N6/c1-15-20(17(3)27(5)25-15)16(2)26(4)14-19-12-23-21(24-13-19)22-11-18-9-7-6-8-10-18/h6-10,12-13,16H,11,14H2,1-5H3,(H,22,23,24)/t16-/m0/s1
InChIKeyKKDCEMPJBJIZQF-INIZCTEOSA-N
MW364.50 g/mol
LogP3.63
Rot. Bonds7

About N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine

N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine (PubChem CID 99955181) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine
PubChem CID99955181
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC NameN-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine
SMILESCc1nn(C)c(C)c1[C@H](C)N(C)Cc1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C21H28N6/c1-15-20(17(3)27(5)25-15)16(2)26(4)14-19-12-23-21(24-13-19)22-11-18-9-7-6-8-10-18/h6-10,12-13,16H,11,14H2,1-5H3,(H,22,23,24)/t16-/m0/s1
InChIKeyKKDCEMPJBJIZQF-INIZCTEOSA-N
XLogP3.63
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine?
The IUPAC name of N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine (CID 99955181) is N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine is Cc1nn(C)c(C)c1[C@H](C)N(C)Cc1cnc(NCc2ccccc2)nc1.
What is the InChIKey of N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine?
The InChIKey is KKDCEMPJBJIZQF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6/c1-15-20(17(3)27(5)25-15)16(2)26(4)14-19-12-23-21(24-13-19)22-11-18-9-7-6-8-10-18/h6-10,12-13,16H,11,14H2,1-5H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine?
N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine has a molecular weight of 364.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[methyl-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]pyrimidin-2-amine is sourced from PubChem (CID 99955181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).