(6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one

C16H12BrClN4O2 — CID 91819658

IUPAC(6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one
SMILESCN1C(=O)C[C@]2(N=C1N)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C16H12BrClN4O2/c1-22-14(23)6-16(21-15(22)19)9-4-8(17)2-3-11(9)24-12-7-20-13(18)5-10(12)16/h2-5,7H,6H2,1H3,(H2,19,21)/t16-/m0/s1
InChIKeyLDWKBJSEMFQWBR-INIZCTEOSA-N
MW407.66 g/mol
LogP3.02
Rot. Bonds

About (6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one

(6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one (PubChem CID 91819658) has the molecular formula C16H12BrClN4O2 and a molecular weight of 407.66 g/mol. Its IUPAC name is (6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one.

Molecular Properties

Compound Name(6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one
PubChem CID91819658
Molecular FormulaC16H12BrClN4O2
Molecular Weight407.66 g/mol
Exact Mass405.98
IUPAC Name(6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one
SMILESCN1C(=O)C[C@]2(N=C1N)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C16H12BrClN4O2/c1-22-14(23)6-16(21-15(22)19)9-4-8(17)2-3-11(9)24-12-7-20-13(18)5-10(12)16/h2-5,7H,6H2,1H3,(H2,19,21)/t16-/m0/s1
InChIKeyLDWKBJSEMFQWBR-INIZCTEOSA-N
XLogP3.02
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.66
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 58465879
7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;6-chloropyridin-3-ol
CID 160671418
7'-bromo-3'-chlorospiro[6,7-dihydro-2H-1,4-oxazepine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 86709320
(3S)-7'-bromo-3'-chlorospiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
CID 141263181
(7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl)carbamic acid
CID 89387174
7-bromo-3-chloro-5-prop-1-en-2-ylchromeno[2,3-c]pyridin-5-ol
CID 86761963
2-amino-2'-bromo-7'-hydroxy-3-methylspiro[imidazole-5,9'-xanthene]-4-one
CID 67459681
tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate
CID 86658495
CID 58424261
CID 58424261
CID 70220421
CID 70220421
7'-bromo-3'-chloro-9'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466232
CID 58424324
CID 58424324

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one?
The IUPAC name of (6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one (CID 91819658) is (6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one.
What is the SMILES notation for (6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one?
The canonical SMILES for (6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one is CN1C(=O)C[C@]2(N=C1N)c1cc(Br)ccc1Oc1cnc(Cl)cc12.
What is the InChIKey of (6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one?
The InChIKey is LDWKBJSEMFQWBR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12BrClN4O2/c1-22-14(23)6-16(21-15(22)19)9-4-8(17)2-3-11(9)24-12-7-20-13(18)5-10(12)16/h2-5,7H,6H2,1H3,(H2,19,21)/t16-/m0/s1.
What are the key properties of (6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one?
(6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one has a molecular weight of 407.66 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-7'-bromo-3'-chloro-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one is sourced from PubChem (CID 91819658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).