tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C23H31N5O3 — CID 170324699

IUPACtert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cnc(Nc3cccc(CN4CCOCC4)c3)nc2C1
InChIInChI=1S/C23H31N5O3/c1-23(2,3)31-22(29)28-8-7-18-14-24-21(26-20(18)16-28)25-19-6-4-5-17(13-19)15-27-9-11-30-12-10-27/h4-6,13-14H,7-12,15-16H2,1-3H3,(H,24,25,26)
InChIKeyNTYZFDMRHSIPKU-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 170324699) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID170324699
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Nametert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cnc(Nc3cccc(CN4CCOCC4)c3)nc2C1
InChIInChI=1S/C23H31N5O3/c1-23(2,3)31-22(29)28-8-7-18-14-24-21(26-20(18)16-28)25-19-6-4-5-17(13-19)15-27-9-11-30-12-10-27/h4-6,13-14H,7-12,15-16H2,1-3H3,(H,24,25,26)
InChIKeyNTYZFDMRHSIPKU-UHFFFAOYSA-N
XLogP3.35
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324719
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081216
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22335283
tert-butyl 2-[[(2S,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 118369915
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
tert-butyl 2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 124518676
6-(2-methylphenyl)-N-[3-(morpholin-4-ylmethyl)phenyl]-5H-cyclopenta[d]pyrimidin-2-amine
CID 159000817
3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide
CID 68622843
ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 57389490
tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59333839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 170324699) is tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2cnc(Nc3cccc(CN4CCOCC4)c3)nc2C1.
What is the InChIKey of tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is NTYZFDMRHSIPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-23(2,3)31-22(29)28-8-7-18-14-24-21(26-20(18)16-28)25-19-6-4-5-17(13-19)15-27-9-11-30-12-10-27/h4-6,13-14H,7-12,15-16H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 170324699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).