2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine

C21H29N5 — CID 112911296

IUPAC2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(N(C)C)cc2)nc(NCCC2=CCCCC2)n1
InChIInChI=1S/C21H29N5/c1-16-15-20(24-18-9-11-19(12-10-18)26(2)3)25-21(23-16)22-14-13-17-7-5-4-6-8-17/h7,9-12,15H,4-6,8,13-14H2,1-3H3,(H2,22,23,24,25)
InChIKeyJIMMMVNNBPDFLB-UHFFFAOYSA-N
MW351.50 g/mol
LogP4.90
Rot. Bonds7

About 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112911296) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112911296
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(N(C)C)cc2)nc(NCCC2=CCCCC2)n1
InChIInChI=1S/C21H29N5/c1-16-15-20(24-18-9-11-19(12-10-18)26(2)3)25-21(23-16)22-14-13-17-7-5-4-6-8-17/h7,9-12,15H,4-6,8,13-14H2,1-3H3,(H2,22,23,24,25)
InChIKeyJIMMMVNNBPDFLB-UHFFFAOYSA-N
XLogP4.90
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911271
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-cyclopropyl-6-methylpyrimidine-2,4-diamine
CID 112907398
4-N-[4-(dimethylamino)phenyl]-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80788974
2-N,4-N-bis[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112931685
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911101
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112911199
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885606
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112918854
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885613
N-(4-acetamidophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323353
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112911170
N-[2-(cyclopenten-1-yl)ethyl]-2,6-dimethylpyrimidin-4-amine
CID 103844282

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine (CID 112911296) is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc(N(C)C)cc2)nc(NCCC2=CCCCC2)n1.
What is the InChIKey of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is JIMMMVNNBPDFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-16-15-20(24-18-9-11-19(12-10-18)26(2)3)25-21(23-16)22-14-13-17-7-5-4-6-8-17/h7,9-12,15H,4-6,8,13-14H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 351.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112911296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).