3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol

C20H18ClN5O — CID 144832436

IUPAC3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol
SMILES[H]/N=C(\c1cc(O)ccc1Cl)c1c(N)ncnc1NC1Cc2ccccc2C1
InChIInChI=1S/C20H18ClN5O/c21-16-6-5-14(27)9-15(16)18(22)17-19(23)24-10-25-20(17)26-13-7-11-3-1-2-4-12(11)8-13/h1-6,9-10,13,22,27H,7-8H2,(H3,23,24,25,26)/b22-18+
InChIKeyXKKRLMHEAHPESF-RELWKKBWSA-N
MW379.85 g/mol
LogP3.41
Rot. Bonds4

About 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol

3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol (PubChem CID 144832436) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol.

Molecular Properties

Compound Name3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol
PubChem CID144832436
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol
SMILES[H]/N=C(\c1cc(O)ccc1Cl)c1c(N)ncnc1NC1Cc2ccccc2C1
InChIInChI=1S/C20H18ClN5O/c21-16-6-5-14(27)9-15(16)18(22)17-19(23)24-10-25-20(17)26-13-7-11-3-1-2-4-12(11)8-13/h1-6,9-10,13,22,27H,7-8H2,(H3,23,24,25,26)/b22-18+
InChIKeyXKKRLMHEAHPESF-RELWKKBWSA-N
XLogP3.41
TPSA107.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832497
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479
5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
CID 144832344
3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832280
(E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol
CID 144832490
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
1-[4-[[6-amino-5-(6-hydroxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 143924916
1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane
CID 144832428
4-N-cyclopentyl-5-ethanimidoylpyrimidine-4,6-diamine
CID 145120459
3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one
CID 90719811
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
CID 107855427
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol?
The IUPAC name of 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol (CID 144832436) is 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol.
What is the SMILES notation for 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol?
The canonical SMILES for 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol is [H]/N=C(\c1cc(O)ccc1Cl)c1c(N)ncnc1NC1Cc2ccccc2C1.
What is the InChIKey of 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol?
The InChIKey is XKKRLMHEAHPESF-RELWKKBWSA-N. The full InChI is InChI=1S/C20H18ClN5O/c21-16-6-5-14(27)9-15(16)18(22)17-19(23)24-10-25-20(17)26-13-7-11-3-1-2-4-12(11)8-13/h1-6,9-10,13,22,27H,7-8H2,(H3,23,24,25,26)/b22-18+.
What are the key properties of 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol?
3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol has a molecular weight of 379.85 g/mol, XLogP of 3.41, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol is sourced from PubChem (CID 144832436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).