1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol

C21H27N5O3 — CID 123753694

IUPAC1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol
SMILES[H]/N=C(\c1cc(N2CC(O)C(O)C2C)ncn1)c1cc(OC2(CC)CC2)ccc1N
InChIInChI=1S/C21H27N5O3/c1-3-21(6-7-21)29-13-4-5-15(22)14(8-13)19(23)16-9-18(25-11-24-16)26-10-17(27)20(28)12(26)2/h4-5,8-9,11-12,17,20,23,27-28H,3,6-7,10,22H2,1-2H3/b23-19-
InChIKeyXGGUKEFJKYZOMW-NMWGTECJSA-N
MW397.48 g/mol
LogP1.73
Rot. Bonds6

About 1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol

1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol (PubChem CID 123753694) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol
PubChem CID123753694
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol
SMILES[H]/N=C(\c1cc(N2CC(O)C(O)C2C)ncn1)c1cc(OC2(CC)CC2)ccc1N
InChIInChI=1S/C21H27N5O3/c1-3-21(6-7-21)29-13-4-5-15(22)14(8-13)19(23)16-9-18(25-11-24-16)26-10-17(27)20(28)12(26)2/h4-5,8-9,11-12,17,20,23,27-28H,3,6-7,10,22H2,1-2H3/b23-19-
InChIKeyXGGUKEFJKYZOMW-NMWGTECJSA-N
XLogP1.73
TPSA128.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
CID 130414099
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
CID 144694886
4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline
CID 130414570
(3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine
CID 130414664
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline
CID 130414441
4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123362799
2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144694996
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661
4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline
CID 123545233

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol?
The IUPAC name of 1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol (CID 123753694) is 1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol.
What is the SMILES notation for 1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol?
The canonical SMILES for 1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol is [H]/N=C(\c1cc(N2CC(O)C(O)C2C)ncn1)c1cc(OC2(CC)CC2)ccc1N.
What is the InChIKey of 1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol?
The InChIKey is XGGUKEFJKYZOMW-NMWGTECJSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-3-21(6-7-21)29-13-4-5-15(22)14(8-13)19(23)16-9-18(25-11-24-16)26-10-17(27)20(28)12(26)2/h4-5,8-9,11-12,17,20,23,27-28H,3,6-7,10,22H2,1-2H3/b23-19-.
What are the key properties of 1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol?
1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol has a molecular weight of 397.48 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol is sourced from PubChem (CID 123753694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).