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

C26H33N5O — CID 146188475

IUPACN-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3ccccc3)n2)c1
InChIInChI=1S/C26H33N5O/c1-19-24(21-8-4-3-5-9-21)30-26(31-25(19)29-23-11-15-32-16-12-23)22-10-6-7-20(17-22)18-28-14-13-27-2/h3-10,17,23,27-28H,11-16,18H2,1-2H3,(H,29,30,31)
InChIKeyWYXWNBGWTWEYFK-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.02
Rot. Bonds9

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

N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 146188475) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine
PubChem CID146188475
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC NameN-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3ccccc3)n2)c1
InChIInChI=1S/C26H33N5O/c1-19-24(21-8-4-3-5-9-21)30-26(31-25(19)29-23-11-15-32-16-12-23)22-10-6-7-20(17-22)18-28-14-13-27-2/h3-10,17,23,27-28H,11-16,18H2,1-2H3,(H,29,30,31)
InChIKeyWYXWNBGWTWEYFK-UHFFFAOYSA-N
XLogP4.02
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine (CID 146188475) is N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-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-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine is CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3ccccc3)n2)c1.
What is the InChIKey of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
The InChIKey is WYXWNBGWTWEYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-19-24(21-8-4-3-5-9-21)30-26(31-25(19)29-23-11-15-32-16-12-23)22-10-6-7-20(17-22)18-28-14-13-27-2/h3-10,17,23,27-28H,11-16,18H2,1-2H3,(H,29,30,31).
What are the key properties of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 431.58 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-phenylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 146188475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).