(1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine

C18H27N5 — CID 136905334

IUPAC(1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine
SMILESCc1ccc([C@@H](CNC[C@@H]2CNc3ccnn3C2)N(C)C)cc1
InChIInChI=1S/C18H27N5/c1-14-4-6-16(7-5-14)17(22(2)3)12-19-10-15-11-20-18-8-9-21-23(18)13-15/h4-9,15,17,19-20H,10-13H2,1-3H3/t15-,17-/m1/s1
InChIKeyREPRLXGMSDSSGS-NVXWUHKLSA-N
MW313.45 g/mol
LogP2.13
Rot. Bonds6

About (1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine

(1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine (PubChem CID 136905334) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is (1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine
PubChem CID136905334
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name(1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine
SMILESCc1ccc([C@@H](CNC[C@@H]2CNc3ccnn3C2)N(C)C)cc1
InChIInChI=1S/C18H27N5/c1-14-4-6-16(7-5-14)17(22(2)3)12-19-10-15-11-20-18-8-9-21-23(18)13-15/h4-9,15,17,19-20H,10-13H2,1-3H3/t15-,17-/m1/s1
InChIKeyREPRLXGMSDSSGS-NVXWUHKLSA-N
XLogP2.13
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine?
The IUPAC name of (1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine (CID 136905334) is (1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for (1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for (1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine is Cc1ccc([C@@H](CNC[C@@H]2CNc3ccnn3C2)N(C)C)cc1.
What is the InChIKey of (1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine?
The InChIKey is REPRLXGMSDSSGS-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H27N5/c1-14-4-6-16(7-5-14)17(22(2)3)12-19-10-15-11-20-18-8-9-21-23(18)13-15/h4-9,15,17,19-20H,10-13H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of (1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine?
(1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine has a molecular weight of 313.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 136905334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).