N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine

C24H31N7O — CID 146171722

IUPACN-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cncnc3)n2)c1
InChIInChI=1S/C24H31N7O/c1-17-22(20-14-27-16-28-15-20)30-24(31-23(17)29-21-6-10-32-11-7-21)19-5-3-4-18(12-19)13-26-9-8-25-2/h3-5,12,14-16,21,25-26H,6-11,13H2,1-2H3,(H,29,30,31)
InChIKeyMWDPZSYGSINQCZ-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.81
Rot. Bonds9

About N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine

N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 146171722) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine
PubChem CID146171722
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC NameN-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cncnc3)n2)c1
InChIInChI=1S/C24H31N7O/c1-17-22(20-14-27-16-28-15-20)30-24(31-23(17)29-21-6-10-32-11-7-21)19-5-3-4-18(12-19)13-26-9-8-25-2/h3-5,12,14-16,21,25-26H,6-11,13H2,1-2H3,(H,29,30,31)
InChIKeyMWDPZSYGSINQCZ-UHFFFAOYSA-N
XLogP2.81
TPSA96.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
Trans-4-{[2-(Butylamino)-5-(Pyridin-2-Yl)pyrimidin-4-Yl]amino}cyclohexanol
CID 71819732
3-[[2-(Butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 72793042
4-[[2-(Butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]butan-1-ol
CID 72793043
4-[[2-(Butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792907
4-[[2-(Butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72793607
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-4-yl)pyrimidin-4-amine
CID 4193543
N-(3,5-dimethylphenyl)-4-pyridin-2-ylpyrimidin-2-amine
CID 14347048
2-(3-(2-(4-Morpholinophenylamino)pyrimidin-4-yl)benzylamino)acetonitrile
CID 25062226
N4-{2-[(2-aminopyrimidin-4-yl)amino]ethyl}-6-phenylpyrimidine-2,4-diamine
CID 44609412
5-(2-morpholino-6-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl)pyrimidin-2-amine
CID 53318782
4-(cyclopropylmethyl)-N-methyl-5-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-amine
CID 57404836

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine (CID 146171722) is N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine is CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cncnc3)n2)c1.
What is the InChIKey of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
The InChIKey is MWDPZSYGSINQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O/c1-17-22(20-14-27-16-28-15-20)30-24(31-23(17)29-21-6-10-32-11-7-21)19-5-3-4-18(12-19)13-26-9-8-25-2/h3-5,12,14-16,21,25-26H,6-11,13H2,1-2H3,(H,29,30,31).
What are the key properties of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 433.56 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 146171722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).