methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate

C19H26N6O3 — CID 118626972

IUPACmethyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1CN
InChIInChI=1S/C19H26N6O3/c1-13(18(26)27-2)22-17-14(11-20)12-21-19(24-17)23-15-3-5-16(6-4-15)25-7-9-28-10-8-25/h3-6,12-13H,7-11,20H2,1-2H3,(H2,21,22,23,24)
InChIKeySDMLENXUIPZOEB-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.49
Rot. Bonds7

About methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate

methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate (PubChem CID 118626972) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate
PubChem CID118626972
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Namemethyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1CN
InChIInChI=1S/C19H26N6O3/c1-13(18(26)27-2)22-17-14(11-20)12-21-19(24-17)23-15-3-5-16(6-4-15)25-7-9-28-10-8-25/h3-6,12-13H,7-11,20H2,1-2H3,(H2,21,22,23,24)
InChIKeySDMLENXUIPZOEB-UHFFFAOYSA-N
XLogP1.49
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407
2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 70648277
4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554
ethyl 2-[2-(aminomethyl)-4-morpholin-4-ylanilino]propanoate
CID 174467561
2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride
CID 44561164
3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
CID 175696484
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561582
7-amino-8-(2-aminoethyl)-2-(4-morpholin-4-ylanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 67325664
N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate (CID 118626972) is methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate is COC(=O)C(C)Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1CN.
What is the InChIKey of methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate?
The InChIKey is SDMLENXUIPZOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-13(18(26)27-2)22-17-14(11-20)12-21-19(24-17)23-15-3-5-16(6-4-15)25-7-9-28-10-8-25/h3-6,12-13H,7-11,20H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate?
methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate has a molecular weight of 386.46 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 118626972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).