1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol

C14H17ClN4O4 — CID 89392554

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol
SMILESCC1(O)C(O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCCN21
InChIInChI=1S/C14H17ClN4O4/c1-14(21)12(20)11(19(22)23)13-17(5-2-6-18(13)14)8-9-3-4-10(15)16-7-9/h3-4,7,12,20-21H,2,5-6,8H2,1H3
InChIKeyQKVZIERMPNHMQX-UHFFFAOYSA-N
MW340.77 g/mol
LogP0.77
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol

1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol (PubChem CID 89392554) has the molecular formula C14H17ClN4O4 and a molecular weight of 340.77 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol
PubChem CID89392554
Molecular FormulaC14H17ClN4O4
Molecular Weight340.77 g/mol
Exact Mass340.09
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol
SMILESCC1(O)C(O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCCN21
InChIInChI=1S/C14H17ClN4O4/c1-14(21)12(20)11(19(22)23)13-17(5-2-6-18(13)14)8-9-3-4-10(15)16-7-9/h3-4,7,12,20-21H,2,5-6,8H2,1H3
InChIKeyQKVZIERMPNHMQX-UHFFFAOYSA-N
XLogP0.77
TPSA102.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol (CID 89392554) is 1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol is CC1(O)C(O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCCN21.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol?
The InChIKey is QKVZIERMPNHMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O4/c1-14(21)12(20)11(19(22)23)13-17(5-2-6-18(13)14)8-9-3-4-10(15)16-7-9/h3-4,7,12,20-21H,2,5-6,8H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol?
1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol has a molecular weight of 340.77 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol is sourced from PubChem (CID 89392554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).