4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid

C19H23ClN6O3 — CID 87244978

IUPAC4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
SMILESCc1ccnc(Cl)c1Nc1ncnc2c1OCCCN2C1CCN(C(=O)O)CC1
InChIInChI=1S/C19H23ClN6O3/c1-12-3-6-21-16(20)14(12)24-17-15-18(23-11-22-17)26(7-2-10-29-15)13-4-8-25(9-5-13)19(27)28/h3,6,11,13H,2,4-5,7-10H2,1H3,(H,27,28)(H,22,23,24)
InChIKeyXRDNDDMXSUQJPO-UHFFFAOYSA-N
MW418.89 g/mol
LogP3.31
Rot. Bonds3

About 4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid

4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid (PubChem CID 87244978) has the molecular formula C19H23ClN6O3 and a molecular weight of 418.89 g/mol. Its IUPAC name is 4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
PubChem CID87244978
Molecular FormulaC19H23ClN6O3
Molecular Weight418.89 g/mol
Exact Mass418.15
IUPAC Name4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
SMILESCc1ccnc(Cl)c1Nc1ncnc2c1OCCCN2C1CCN(C(=O)O)CC1
InChIInChI=1S/C19H23ClN6O3/c1-12-3-6-21-16(20)14(12)24-17-15-18(23-11-22-17)26(7-2-10-29-15)13-4-8-25(9-5-13)19(27)28/h3,6,11,13H,2,4-5,7-10H2,1H3,(H,27,28)(H,22,23,24)
InChIKeyXRDNDDMXSUQJPO-UHFFFAOYSA-N
XLogP3.31
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid (CID 87244978) is 4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid is Cc1ccnc(Cl)c1Nc1ncnc2c1OCCCN2C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The InChIKey is XRDNDDMXSUQJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O3/c1-12-3-6-21-16(20)14(12)24-17-15-18(23-11-22-17)26(7-2-10-29-15)13-4-8-25(9-5-13)19(27)28/h3,6,11,13H,2,4-5,7-10H2,1H3,(H,27,28)(H,22,23,24).
What are the key properties of 4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid has a molecular weight of 418.89 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87244978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).