2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid

C18H19ClN6O3 — CID 118568142

IUPAC2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
SMILESCc1c(Cl)cccc1C1C=C(NCCOc2nccc(C(=O)O)n2)NC(N)=N1
InChIInChI=1S/C18H19ClN6O3/c1-10-11(3-2-4-12(10)19)14-9-15(25-17(20)23-14)21-7-8-28-18-22-6-5-13(24-18)16(26)27/h2-6,9,14,21H,7-8H2,1H3,(H,26,27)(H3,20,23,25)
InChIKeyUWKYXSMOHSXYMA-UHFFFAOYSA-N
MW402.84 g/mol
LogP1.61
Rot. Bonds7

About 2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid

2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid (PubChem CID 118568142) has the molecular formula C18H19ClN6O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is 2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
PubChem CID118568142
Molecular FormulaC18H19ClN6O3
Molecular Weight402.84 g/mol
Exact Mass402.12
IUPAC Name2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
SMILESCc1c(Cl)cccc1C1C=C(NCCOc2nccc(C(=O)O)n2)NC(N)=N1
InChIInChI=1S/C18H19ClN6O3/c1-10-11(3-2-4-12(10)19)14-9-15(25-17(20)23-14)21-7-8-28-18-22-6-5-13(24-18)16(26)27/h2-6,9,14,21H,7-8H2,1H3,(H,26,27)(H3,20,23,25)
InChIKeyUWKYXSMOHSXYMA-UHFFFAOYSA-N
XLogP1.61
TPSA134.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid (CID 118568142) is 2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid is Cc1c(Cl)cccc1C1C=C(NCCOc2nccc(C(=O)O)n2)NC(N)=N1.
What is the InChIKey of 2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid?
The InChIKey is UWKYXSMOHSXYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3/c1-10-11(3-2-4-12(10)19)14-9-15(25-17(20)23-14)21-7-8-28-18-22-6-5-13(24-18)16(26)27/h2-6,9,14,21H,7-8H2,1H3,(H,26,27)(H3,20,23,25).
What are the key properties of 2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid?
2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid has a molecular weight of 402.84 g/mol, XLogP of 1.61, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 118568142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).