4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+)

C15H21ClF2N5O2Rb-2 — CID 176974667

IUPAC4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+)
SMILESCOc1nc(N)c2c(=O)[nH]c(Cl)c(F)c2n1.[CH2-]CCNCC([CH2-])F.[CH3-].[Rb+]
InChIInChI=1S/C8H6ClFN4O2.C6H12FN.CH3.Rb/c1-16-8-12-4-2(6(11)14-8)7(15)13-5(9)3(4)10;1-3-4-8-5-6(2)7;;/h1H3,(H,13,15)(H2,11,12,14);6,8H,1-5H2;1H3;/q;-2;-1;+1
InChIKeyLWVOYEBLBQVPNS-UHFFFAOYSA-N
MW462.28 g/mol
LogP-0.87
Rot. Bonds5

About 4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+)

4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+) (PubChem CID 176974667) has the molecular formula C15H21ClF2N5O2Rb-2 and a molecular weight of 462.28 g/mol. Its IUPAC name is 4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+).

Molecular Properties

Compound Name4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+)
PubChem CID176974667
Molecular FormulaC15H21ClF2N5O2Rb-2
Molecular Weight462.28 g/mol
Exact Mass461.05
IUPAC Name4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+)
SMILESCOc1nc(N)c2c(=O)[nH]c(Cl)c(F)c2n1.[CH2-]CCNCC([CH2-])F.[CH3-].[Rb+]
InChIInChI=1S/C8H6ClFN4O2.C6H12FN.CH3.Rb/c1-16-8-12-4-2(6(11)14-8)7(15)13-5(9)3(4)10;1-3-4-8-5-6(2)7;;/h1H3,(H,13,15)(H2,11,12,14);6,8H,1-5H2;1H3;/q;-2;-1;+1
InChIKeyLWVOYEBLBQVPNS-UHFFFAOYSA-N
XLogP-0.87
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+)?
The IUPAC name of 4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+) (CID 176974667) is 4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+).
What is the SMILES notation for 4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+)?
The canonical SMILES for 4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+) is COc1nc(N)c2c(=O)[nH]c(Cl)c(F)c2n1.[CH2-]CCNCC([CH2-])F.[CH3-].[Rb+].
What is the InChIKey of 4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+)?
The InChIKey is LWVOYEBLBQVPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN4O2.C6H12FN.CH3.Rb/c1-16-8-12-4-2(6(11)14-8)7(15)13-5(9)3(4)10;1-3-4-8-5-6(2)7;;/h1H3,(H,13,15)(H2,11,12,14);6,8H,1-5H2;1H3;/q;-2;-1;+1.
What are the key properties of 4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+)?
4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+) has a molecular weight of 462.28 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;carbanide;2-fluoro-N-propylpropan-1-amine;rubidium(1+) is sourced from PubChem (CID 176974667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).