(Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide

C12H13ClN6O — CID 166571927

IUPAC(Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide
SMILES[H]/N=C(\C=C/NC)/N=C(\C)c1c(O)[nH]c2cnc(Cl)nc12
InChIInChI=1S/C12H13ClN6O/c1-6(17-8(14)3-4-15-2)9-10-7(18-11(9)20)5-16-12(13)19-10/h3-5,14-15,18,20H,1-2H3/b4-3-,14-8+,17-6+
InChIKeyPULBANPPYRXWSX-KBJZLUDASA-N
MW292.73 g/mol
LogP1.84
Rot. Bonds3

About (Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide

(Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide (PubChem CID 166571927) has the molecular formula C12H13ClN6O and a molecular weight of 292.73 g/mol. Its IUPAC name is (Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide
PubChem CID166571927
Molecular FormulaC12H13ClN6O
Molecular Weight292.73 g/mol
Exact Mass292.08
IUPAC Name(Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide
SMILES[H]/N=C(\C=C/NC)/N=C(\C)c1c(O)[nH]c2cnc(Cl)nc12
InChIInChI=1S/C12H13ClN6O/c1-6(17-8(14)3-4-15-2)9-10-7(18-11(9)20)5-16-12(13)19-10/h3-5,14-15,18,20H,1-2H3/b4-3-,14-8+,17-6+
InChIKeyPULBANPPYRXWSX-KBJZLUDASA-N
XLogP1.84
TPSA110.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide?
The IUPAC name of (Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide (CID 166571927) is (Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide.
What is the SMILES notation for (Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide?
The canonical SMILES for (Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide is [H]/N=C(\C=C/NC)/N=C(\C)c1c(O)[nH]c2cnc(Cl)nc12.
What is the InChIKey of (Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide?
The InChIKey is PULBANPPYRXWSX-KBJZLUDASA-N. The full InChI is InChI=1S/C12H13ClN6O/c1-6(17-8(14)3-4-15-2)9-10-7(18-11(9)20)5-16-12(13)19-10/h3-5,14-15,18,20H,1-2H3/b4-3-,14-8+,17-6+.
What are the key properties of (Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide?
(Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide has a molecular weight of 292.73 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(2-chloro-6-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethylidene]-3-(methylamino)prop-2-enimidamide is sourced from PubChem (CID 166571927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).