(E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol

C17H19N5O — CID 144832490

IUPAC(E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol
SMILES[H]/N=C(\C=C\CO)c1c(N)ncnc1NC1Cc2ccccc2C1
InChIInChI=1S/C17H19N5O/c18-14(6-3-7-23)15-16(19)20-10-21-17(15)22-13-8-11-4-1-2-5-12(11)9-13/h1-6,10,13,18,23H,7-9H2,(H3,19,20,21,22)/b6-3+,18-14+
InChIKeyCIUPGODZEWSHQH-AYJNVWPBSA-N
MW309.37 g/mol
LogP1.55
Rot. Bonds5

About (E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol

(E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol (PubChem CID 144832490) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol
PubChem CID144832490
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name(E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol
SMILES[H]/N=C(\C=C\CO)c1c(N)ncnc1NC1Cc2ccccc2C1
InChIInChI=1S/C17H19N5O/c18-14(6-3-7-23)15-16(19)20-10-21-17(15)22-13-8-11-4-1-2-5-12(11)9-13/h1-6,10,13,18,23H,7-9H2,(H3,19,20,21,22)/b6-3+,18-14+
InChIKeyCIUPGODZEWSHQH-AYJNVWPBSA-N
XLogP1.55
TPSA107.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.55
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]-4-chlorophenol
CID 144832436
3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832497
5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
CID 144832344
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
CID 107855427
4-N-cyclopentyl-5-ethanimidoylpyrimidine-4,6-diamine
CID 145120459
3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832280
5-ethyl-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine
CID 80822032
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine
CID 144832418
1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate
CID 145372051
2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide
CID 107854596

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol?
The IUPAC name of (E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol (CID 144832490) is (E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol.
What is the SMILES notation for (E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol?
The canonical SMILES for (E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol is [H]/N=C(\C=C\CO)c1c(N)ncnc1NC1Cc2ccccc2C1.
What is the InChIKey of (E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol?
The InChIKey is CIUPGODZEWSHQH-AYJNVWPBSA-N. The full InChI is InChI=1S/C17H19N5O/c18-14(6-3-7-23)15-16(19)20-10-21-17(15)22-13-8-11-4-1-2-5-12(11)9-13/h1-6,10,13,18,23H,7-9H2,(H3,19,20,21,22)/b6-3+,18-14+.
What are the key properties of (E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol?
(E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol has a molecular weight of 309.37 g/mol, XLogP of 1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol is sourced from PubChem (CID 144832490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).