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

C20H28ClN5O — CID 146188265

IUPACN'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(Cl)c(C)c(NC3CCOCC3)n2)c1
InChIInChI=1S/C20H28ClN5O/c1-14-18(21)25-20(26-19(14)24-17-6-10-27-11-7-17)16-5-3-4-15(12-16)13-23-9-8-22-2/h3-5,12,17,22-23H,6-11,13H2,1-2H3,(H,24,25,26)
InChIKeyPLHVQDJBIKCNOS-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.01
Rot. Bonds8

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

N'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine (PubChem CID 146188265) has the molecular formula C20H28ClN5O and a molecular weight of 389.93 g/mol. Its IUPAC name is N'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
PubChem CID146188265
Molecular FormulaC20H28ClN5O
Molecular Weight389.93 g/mol
Exact Mass389.20
IUPAC NameN'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(Cl)c(C)c(NC3CCOCC3)n2)c1
InChIInChI=1S/C20H28ClN5O/c1-14-18(21)25-20(26-19(14)24-17-6-10-27-11-7-17)16-5-3-4-15(12-16)13-23-9-8-22-2/h3-5,12,17,22-23H,6-11,13H2,1-2H3,(H,24,25,26)
InChIKeyPLHVQDJBIKCNOS-UHFFFAOYSA-N
XLogP3.01
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.01
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'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine (CID 146188265) is N'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cccc(-c2nc(Cl)c(C)c(NC3CCOCC3)n2)c1.
What is the InChIKey of N'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
The InChIKey is PLHVQDJBIKCNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O/c1-14-18(21)25-20(26-19(14)24-17-6-10-27-11-7-17)16-5-3-4-15(12-16)13-23-9-8-22-2/h3-5,12,17,22-23H,6-11,13H2,1-2H3,(H,24,25,26).
What are the key properties of N'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
N'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 389.93 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[4-chloro-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 146188265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).