4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine

C22H29N5O — CID 146187084

IUPAC4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine
SMILESCC1=CNC(Nc2ccc(OCCN(C)C)cc2)=NC1NCc1ccccc1
InChIInChI=1S/C22H29N5O/c1-17-15-24-22(26-21(17)23-16-18-7-5-4-6-8-18)25-19-9-11-20(12-10-19)28-14-13-27(2)3/h4-12,15,21,23H,13-14,16H2,1-3H3,(H2,24,25,26)
InChIKeySFXJKJDRAKJNEP-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.02
Rot. Bonds8

About 4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine

4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine (PubChem CID 146187084) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine
PubChem CID146187084
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine
SMILESCC1=CNC(Nc2ccc(OCCN(C)C)cc2)=NC1NCc1ccccc1
InChIInChI=1S/C22H29N5O/c1-17-15-24-22(26-21(17)23-16-18-7-5-4-6-8-18)25-19-9-11-20(12-10-19)28-14-13-27(2)3/h4-12,15,21,23H,13-14,16H2,1-3H3,(H2,24,25,26)
InChIKeySFXJKJDRAKJNEP-UHFFFAOYSA-N
XLogP3.02
TPSA60.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrimidine-2,4-diamine
CID 146184524
4-[2-(dimethylamino)ethoxy]-N-[(4-fluorophenyl)methyl]aniline
CID 60942297
(12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one
CID 155131956
N-[(4-bromophenyl)methyl]-4-[2-(dimethylamino)ethoxy]aniline
CID 60942295
1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 110954500
3-benzyl-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 27533745
4-[2-(dimethylamino)ethoxy]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 82539184
(2,6-dimethylphenyl) N-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
CID 69203486
N-[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]-4-[2-(dimethylamino)ethoxy]aniline
CID 141019971
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112763
N'-[4-[2-(dimethylamino)ethoxy]phenyl]-N-phenylbenzenecarboximidamide;dihydrobromide
CID 12935403

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine (CID 146187084) is 4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine is CC1=CNC(Nc2ccc(OCCN(C)C)cc2)=NC1NCc1ccccc1.
What is the InChIKey of 4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine?
The InChIKey is SFXJKJDRAKJNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-17-15-24-22(26-21(17)23-16-18-7-5-4-6-8-18)25-19-9-11-20(12-10-19)28-14-13-27(2)3/h4-12,15,21,23H,13-14,16H2,1-3H3,(H2,24,25,26).
What are the key properties of 4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine?
4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine has a molecular weight of 379.51 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-1,4-dihydropyrimidine-2,4-diamine is sourced from PubChem (CID 146187084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).