4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine

C20H21ClN6O2 — CID 57312771

IUPAC4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine
SMILESCOc1cccc2c1CCN(c1ncnc3c(N4CCOCC4)nc(Cl)nc13)C2
InChIInChI=1S/C20H21ClN6O2/c1-28-15-4-2-3-13-11-27(6-5-14(13)15)18-17-16(22-12-23-18)19(25-20(21)24-17)26-7-9-29-10-8-26/h2-4,12H,5-11H2,1H3
InChIKeyNBPCNXRCQSMBSA-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.48
Rot. Bonds3

About 4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine

4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine (PubChem CID 57312771) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine
PubChem CID57312771
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine
SMILESCOc1cccc2c1CCN(c1ncnc3c(N4CCOCC4)nc(Cl)nc13)C2
InChIInChI=1S/C20H21ClN6O2/c1-28-15-4-2-3-13-11-27(6-5-14(13)15)18-17-16(22-12-23-18)19(25-20(21)24-17)26-7-9-29-10-8-26/h2-4,12H,5-11H2,1H3
InChIKeyNBPCNXRCQSMBSA-UHFFFAOYSA-N
XLogP2.48
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine with MolForge

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Related Compounds

2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline
CID 133450591
5-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole
CID 133450528
1-[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-morpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]-N,N-dimethylpiperidin-4-amine
CID 15295021
4-chloro-5-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyridazin-3-one
CID 133450517
[5-chloro-6-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133450569
4-chloro-5-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyridazin-3-one
CID 133450542
N-benzyl-2-chloro-N-methyl-8-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 19961987
N-benzyl-2-chloro-4-morpholin-4-yl-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine
CID 19962013
5-methoxy-3,4-dihydro-1H-isoquinolin-2-amine
CID 89009600
4-(5-methoxy-2-phenylpyrimidin-4-yl)morpholine
CID 3329093
4-N-(2-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 19137683
5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 133450471

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine (CID 57312771) is 4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine is COc1cccc2c1CCN(c1ncnc3c(N4CCOCC4)nc(Cl)nc13)C2.
What is the InChIKey of 4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine?
The InChIKey is NBPCNXRCQSMBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-28-15-4-2-3-13-11-27(6-5-14(13)15)18-17-16(22-12-23-18)19(25-20(21)24-17)26-7-9-29-10-8-26/h2-4,12H,5-11H2,1H3.
What are the key properties of 4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine?
4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine has a molecular weight of 412.88 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-8-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 57312771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).