(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol

C7H7ClN3O+ — CID 155295195

IUPAC(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol
SMILESOCc1c[nH]c2[nH+]cnc(Cl)c12
InChIInChI=1S/C7H6ClN3O/c8-6-5-4(2-12)1-9-7(5)11-3-10-6/h1,3,12H,2H2,(H,9,10,11)/p+1
InChIKeyRQNLJYPOMSGCMF-UHFFFAOYSA-O
MW184.61 g/mol
LogP0.52
Rot. Bonds1

About (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol

(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol (PubChem CID 155295195) has the molecular formula C7H7ClN3O+ and a molecular weight of 184.61 g/mol. Its IUPAC name is (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol.

Molecular Properties

Compound Name(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol
PubChem CID155295195
Molecular FormulaC7H7ClN3O+
Molecular Weight184.61 g/mol
Exact Mass184.03
IUPAC Name(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol
SMILESOCc1c[nH]c2[nH+]cnc(Cl)c12
InChIInChI=1S/C7H6ClN3O/c8-6-5-4(2-12)1-9-7(5)11-3-10-6/h1,3,12H,2H2,(H,9,10,11)/p+1
InChIKeyRQNLJYPOMSGCMF-UHFFFAOYSA-O
XLogP0.52
TPSA63.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.61
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium
CID 123132290
tert-butyl N-[2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 123944491
(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 130048372
(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol
CID 130121009
[4-(6-bromo-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 87697100
[4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66813630
(5-chloro-1-methylpyrazol-4-yl)methanol
CID 69376960
(2-chloro-3-propan-2-yl-4-pyridinyl)methanol
CID 177314360
2,4-diamino-6-(hydroxymethyl)-8H-pyrido[2,3-d]pyrimidin-5-one
CID 12649670
[4,5-bis(hydroxymethyl)-1H-pyrrol-3-yl]methanol
CID 150517849
(6-chloro-2,5-dimethyl-3-pyridinyl)methanol
CID 130047173
[6-chloro-4-(methoxymethyl)-3-pyridinyl]methanol
CID 139400692

Frequently Asked Questions

What is the IUPAC name of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol?
The IUPAC name of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol (CID 155295195) is (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol.
What is the SMILES notation for (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol?
The canonical SMILES for (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol is OCc1c[nH]c2[nH+]cnc(Cl)c12.
What is the InChIKey of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol?
The InChIKey is RQNLJYPOMSGCMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H6ClN3O/c8-6-5-4(2-12)1-9-7(5)11-3-10-6/h1,3,12H,2H2,(H,9,10,11)/p+1.
What are the key properties of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol?
(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol has a molecular weight of 184.61 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol is sourced from PubChem (CID 155295195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).