N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine

C11H12ClIN4 — CID 137419989

IUPACN-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(Cl)ncc(I)c2n1
InChIInChI=1S/C11H12ClIN4/c1-2-3-4-14-11-16-5-7-9(17-11)8(13)6-15-10(7)12/h5-6H,2-4H2,1H3,(H,14,16,17)
InChIKeyQHPFFLSCQBESCQ-UHFFFAOYSA-N
MW362.60 g/mol
LogP3.49
Rot. Bonds4

About N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine

N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine (PubChem CID 137419989) has the molecular formula C11H12ClIN4 and a molecular weight of 362.60 g/mol. Its IUPAC name is N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine
PubChem CID137419989
Molecular FormulaC11H12ClIN4
Molecular Weight362.60 g/mol
Exact Mass361.98
IUPAC NameN-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(Cl)ncc(I)c2n1
InChIInChI=1S/C11H12ClIN4/c1-2-3-4-14-11-16-5-7-9(17-11)8(13)6-15-10(7)12/h5-6H,2-4H2,1H3,(H,14,16,17)
InChIKeyQHPFFLSCQBESCQ-UHFFFAOYSA-N
XLogP3.49
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine (CID 137419989) is N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine is CCCCNc1ncc2c(Cl)ncc(I)c2n1.
What is the InChIKey of N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is QHPFFLSCQBESCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIN4/c1-2-3-4-14-11-16-5-7-9(17-11)8(13)6-15-10(7)12/h5-6H,2-4H2,1H3,(H,14,16,17).
What are the key properties of N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine?
N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 362.60 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 137419989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).