N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine

C18H23Cl2N3O2 — CID 10339961

IUPACN-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine
SMILESCCCCc1ccc(Nc2nc(Cl)c(CC(OC)OC)c(Cl)n2)cc1
InChIInChI=1S/C18H23Cl2N3O2/c1-4-5-6-12-7-9-13(10-8-12)21-18-22-16(19)14(17(20)23-18)11-15(24-2)25-3/h7-10,15H,4-6,11H2,1-3H3,(H,21,22,23)
InChIKeyWHWJLUAWYREREL-UHFFFAOYSA-N
MW384.31 g/mol
LogP5.03
Rot. Bonds9

About N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine

N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine (PubChem CID 10339961) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine
PubChem CID10339961
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC NameN-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine
SMILESCCCCc1ccc(Nc2nc(Cl)c(CC(OC)OC)c(Cl)n2)cc1
InChIInChI=1S/C18H23Cl2N3O2/c1-4-5-6-12-7-9-13(10-8-12)21-18-22-16(19)14(17(20)23-18)11-15(24-2)25-3/h7-10,15H,4-6,11H2,1-3H3,(H,21,22,23)
InChIKeyWHWJLUAWYREREL-UHFFFAOYSA-N
XLogP5.03
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(4-butylphenyl)-4-chloro-6-methylpyrimidin-2-amine
CID 12578912
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
6-methoxy-2-N-(4-propylphenyl)-1,3,5-triazine-2,4-diamine
CID 80779154
N-(4-butylphenyl)-6-chloro-2-propylpyrimidin-4-amine
CID 80939572
4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
CID 80726064
2-(4-butylanilino)pyrimidine-4-carbonitrile
CID 107543659
4-butyl-N-(4-tert-butylphenyl)aniline
CID 70153981
4-N-(4-butylphenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80779326
N-[1-(4-butylphenyl)ethyl]-2,2-dimethoxyethanamine
CID 54922154
2-N-(4-butylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-chloro-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine
CID 45133451
(2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 71461606
4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine (CID 10339961) is N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine is CCCCc1ccc(Nc2nc(Cl)c(CC(OC)OC)c(Cl)n2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine?
The InChIKey is WHWJLUAWYREREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2/c1-4-5-6-12-7-9-13(10-8-12)21-18-22-16(19)14(17(20)23-18)11-15(24-2)25-3/h7-10,15H,4-6,11H2,1-3H3,(H,21,22,23).
What are the key properties of N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine?
N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine has a molecular weight of 384.31 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4,6-dichloro-5-(2,2-dimethoxyethyl)pyrimidin-2-amine is sourced from PubChem (CID 10339961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).