4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline

C18H22N5O2- — CID 140586056

IUPAC4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline
SMILESC[C@H]1COCCN1c1nc(-c2ccc(N[O-])cc2)nc2c1CCNC2
InChIInChI=1S/C18H22N5O2/c1-12-11-25-9-8-23(12)18-15-6-7-19-10-16(15)20-17(21-18)13-2-4-14(22-24)5-3-13/h2-5,12,19,22H,6-11H2,1H3/q-1/t12-/m0/s1
InChIKeyDIKPQYGWWHTBKX-LBPRGKRZSA-N
MW340.41 g/mol
LogP1.92
Rot. Bonds3

About 4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline

4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline (PubChem CID 140586056) has the molecular formula C18H22N5O2- and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline.

Molecular Properties

Compound Name4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline
PubChem CID140586056
Molecular FormulaC18H22N5O2-
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline
SMILESC[C@H]1COCCN1c1nc(-c2ccc(N[O-])cc2)nc2c1CCNC2
InChIInChI=1S/C18H22N5O2/c1-12-11-25-9-8-23(12)18-15-6-7-19-10-16(15)20-17(21-18)13-2-4-14(22-24)5-3-13/h2-5,12,19,22H,6-11H2,1H3/q-1/t12-/m0/s1
InChIKeyDIKPQYGWWHTBKX-LBPRGKRZSA-N
XLogP1.92
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1H-indol-5-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 67182390
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 44816976
6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine
CID 67478290
[ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate
CID 87107868
tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59239607
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 158752884
4-[4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline
CID 67506451
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene
CID 159670925
1-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133
5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 159022357
1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 78107134
6-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-1H-pyridin-2-one;N-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine
CID 158229217

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline?
The IUPAC name of 4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline (CID 140586056) is 4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline.
What is the SMILES notation for 4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline?
The canonical SMILES for 4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline is C[C@H]1COCCN1c1nc(-c2ccc(N[O-])cc2)nc2c1CCNC2.
What is the InChIKey of 4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline?
The InChIKey is DIKPQYGWWHTBKX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N5O2/c1-12-11-25-9-8-23(12)18-15-6-7-19-10-16(15)20-17(21-18)13-2-4-14(22-24)5-3-13/h2-5,12,19,22H,6-11H2,1H3/q-1/t12-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline?
4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline has a molecular weight of 340.41 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline is sourced from PubChem (CID 140586056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).