6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine

C17H20N4 — CID 134104024

IUPAC6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCc1ccc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc1
InChIInChI=1S/C17H20N4/c1-11-5-7-13(8-6-11)17(3,4)10-9-14-12(2)20-16(19)21-15(14)18/h5-8H,1-4H3,(H4,18,19,20,21)
InChIKeyMKRXOZCCUYNFGO-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.59
Rot. Bonds1

About 6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine

6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 134104024) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
PubChem CID134104024
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCc1ccc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc1
InChIInChI=1S/C17H20N4/c1-11-5-7-13(8-6-11)17(3,4)10-9-14-12(2)20-16(19)21-15(14)18/h5-8H,1-4H3,(H4,18,19,20,21)
InChIKeyMKRXOZCCUYNFGO-UHFFFAOYSA-N
XLogP2.59
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
CID 21467974
5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine
CID 134096320
6-methyl-5-(3-methyl-3-pyridin-2-ylbut-1-ynyl)pyrimidine-2,4-diamine
CID 134125729
N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide
CID 134099882
6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine
CID 134125725
3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile
CID 134123554
6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine
CID 171984803
2-[4-[2-amino-5-(6-amino-3-pyridinyl)-6-methylpyrimidin-4-yl]phenyl]-2-methylpropanenitrile
CID 70671764
4-tert-butyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine
CID 63869011
2-amino-6-tert-butyl-4-(4-methylphenyl)pyridine-3-carbonitrile;hydrochloride
CID 17384327
2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398347
5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
CID 1214841

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine (CID 134104024) is 6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine is Cc1ccc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc1.
What is the InChIKey of 6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is MKRXOZCCUYNFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-11-5-7-13(8-6-11)17(3,4)10-9-14-12(2)20-16(19)21-15(14)18/h5-8H,1-4H3,(H4,18,19,20,21).
What are the key properties of 6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 280.38 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134104024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).