5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate

C26H38N6O4 — CID 142990289

IUPAC5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate
SMILESCOC1CCCN(C(=O)OC(C)C)CC1.[H]/N=C\c1cncnc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H17N5O.C11H21NO3/c16-9-12-10-17-11-18-15(12)19-13-1-3-14(4-2-13)20-5-7-21-8-6-20;1-9(2)15-11(13)12-7-4-5-10(14-3)6-8-12/h1-4,9-11,16H,5-8H2,(H,17,18,19);9-10H,4-8H2,1-3H3/b16-9-;
InChIKeyOMMDLSRTXLKMJU-LFMIJCLESA-N
MW498.63 g/mol
LogP4.09
Rot. Bonds6

About 5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate

5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate (PubChem CID 142990289) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is 5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate.

Molecular Properties

Compound Name5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate
PubChem CID142990289
Molecular FormulaC26H38N6O4
Molecular Weight498.63 g/mol
Exact Mass498.30
IUPAC Name5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate
SMILESCOC1CCCN(C(=O)OC(C)C)CC1.[H]/N=C\c1cncnc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H17N5O.C11H21NO3/c16-9-12-10-17-11-18-15(12)19-13-1-3-14(4-2-13)20-5-7-21-8-6-20;1-9(2)15-11(13)12-7-4-5-10(14-3)6-8-12/h1-4,9-11,16H,5-8H2,(H,17,18,19);9-10H,4-8H2,1-3H3/b16-9-;
InChIKeyOMMDLSRTXLKMJU-LFMIJCLESA-N
XLogP4.09
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 57496318
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propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11224943
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CID 91961610
(2S)-2-(cyclohexylamino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 7928372
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CID 11752667
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CID 90595801
4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,5-diamine
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1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate?
The IUPAC name of 5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate (CID 142990289) is 5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate.
What is the SMILES notation for 5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate?
The canonical SMILES for 5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate is COC1CCCN(C(=O)OC(C)C)CC1.[H]/N=C\c1cncnc1Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate?
The InChIKey is OMMDLSRTXLKMJU-LFMIJCLESA-N. The full InChI is InChI=1S/C15H17N5O.C11H21NO3/c16-9-12-10-17-11-18-15(12)19-13-1-3-14(4-2-13)20-5-7-21-8-6-20;1-9(2)15-11(13)12-7-4-5-10(14-3)6-8-12/h1-4,9-11,16H,5-8H2,(H,17,18,19);9-10H,4-8H2,1-3H3/b16-9-;.
What are the key properties of 5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate?
5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate is sourced from PubChem (CID 142990289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).