N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine

C21H31N3O4 — CID 134569035

IUPACN-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine
SMILESCCCCNc1nc(C)ncc1OCCCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C21H31N3O4/c1-6-7-10-22-21-20(14-23-15(2)24-21)28-11-8-9-16-12-18(26-4)19(27-5)13-17(16)25-3/h12-14H,6-11H2,1-5H3,(H,22,23,24)
InChIKeyDQGJXVXCSIRUPQ-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.03
Rot. Bonds12

About N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine

N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine (PubChem CID 134569035) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine
PubChem CID134569035
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC NameN-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine
SMILESCCCCNc1nc(C)ncc1OCCCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C21H31N3O4/c1-6-7-10-22-21-20(14-23-15(2)24-21)28-11-8-9-16-12-18(26-4)19(27-5)13-17(16)25-3/h12-14H,6-11H2,1-5H3,(H,22,23,24)
InChIKeyDQGJXVXCSIRUPQ-UHFFFAOYSA-N
XLogP4.03
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N,5-N-dibutyl-2-methylpyrimidine-4,5-diamine
CID 18737835
CID 89037212
CID 89037212
4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine
CID 134569380
4-N-butyl-5-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 134568943
N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 4719013
4-N-butyl-5-(2-methoxyphenoxy)pyrimidine-2,4-diamine
CID 70856461
ethyl N-[2-[2-amino-4-(butylamino)pyrimidin-5-yl]oxyethyl]carbamate
CID 70856475
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278
1-[[4-(butylamino)-2-methylpyrimidin-5-yl]methyl]-4-methylpyridin-2-one
CID 121288788
N-butyl-2-methyl-5-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 118332675
6-N-butyl-4-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112867874
N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22692586

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine?
The IUPAC name of N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine (CID 134569035) is N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine?
The canonical SMILES for N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine is CCCCNc1nc(C)ncc1OCCCc1cc(OC)c(OC)cc1OC.
What is the InChIKey of N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine?
The InChIKey is DQGJXVXCSIRUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-6-7-10-22-21-20(14-23-15(2)24-21)28-11-8-9-16-12-18(26-4)19(27-5)13-17(16)25-3/h12-14H,6-11H2,1-5H3,(H,22,23,24).
What are the key properties of N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine?
N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine has a molecular weight of 389.50 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine is sourced from PubChem (CID 134569035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).