4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine

C26H38N6O — CID 170390308

IUPAC4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine
SMILESC/N=C(/c1cc(-c2ccnc(NC3CCC(NC4CCOCC4)CC3)n2)ccc1N)C(C)C
InChIInChI=1S/C26H38N6O/c1-17(2)25(28-3)22-16-18(4-9-23(22)27)24-10-13-29-26(32-24)31-20-7-5-19(6-8-20)30-21-11-14-33-15-12-21/h4,9-10,13,16-17,19-21,30H,5-8,11-12,14-15,27H2,1-3H3,(H,29,31,32)/b28-25+
InChIKeyKTDIOEQYFUCEOJ-AZPGRJICSA-N
MW450.63 g/mol
LogP4.29
Rot. Bonds7

About 4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine

4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine (PubChem CID 170390308) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is 4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine
PubChem CID170390308
Molecular FormulaC26H38N6O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC Name4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine
SMILESC/N=C(/c1cc(-c2ccnc(NC3CCC(NC4CCOCC4)CC3)n2)ccc1N)C(C)C
InChIInChI=1S/C26H38N6O/c1-17(2)25(28-3)22-16-18(4-9-23(22)27)24-10-13-29-26(32-24)31-20-7-5-19(6-8-20)30-21-11-14-33-15-12-21/h4,9-10,13,16-17,19-21,30H,5-8,11-12,14-15,27H2,1-3H3,(H,29,31,32)/b28-25+
InChIKeyKTDIOEQYFUCEOJ-AZPGRJICSA-N
XLogP4.29
TPSA97.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 170568639
CID 170568639
4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 166300660
N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
CID 118216625
4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride
CID 166415972
4-[3-[1-(4-chlorophenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216980
N-(oxan-4-yl)-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine
CID 170574382
4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 155376835
5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile
CID 166300470
4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216693
1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727469
2-(oxan-4-ylamino)pyrimidine-4-carbothioamide
CID 107546679
3-N-[4-(3-propan-2-yl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467378

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine (CID 170390308) is 4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine is C/N=C(/c1cc(-c2ccnc(NC3CCC(NC4CCOCC4)CC3)n2)ccc1N)C(C)C.
What is the InChIKey of 4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine?
The InChIKey is KTDIOEQYFUCEOJ-AZPGRJICSA-N. The full InChI is InChI=1S/C26H38N6O/c1-17(2)25(28-3)22-16-18(4-9-23(22)27)24-10-13-29-26(32-24)31-20-7-5-19(6-8-20)30-21-11-14-33-15-12-21/h4,9-10,13,16-17,19-21,30H,5-8,11-12,14-15,27H2,1-3H3,(H,29,31,32)/b28-25+.
What are the key properties of 4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine?
4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine has a molecular weight of 450.63 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 170390308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).