[2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone

C21H19N9O — CID 134810289

IUPAC[2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCNc2cnc(Nc3ccc(-n4ccnc4)cc3)nc2C1
InChIInChI=1S/C21H19N9O/c31-20(19-24-6-1-7-25-19)29-11-9-23-17-12-26-21(28-18(17)13-29)27-15-2-4-16(5-3-15)30-10-8-22-14-30/h1-8,10,12,14,23H,9,11,13H2,(H,26,27,28)
InChIKeyMLSSUYDTSBCEBQ-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.26
Rot. Bonds4

About [2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone

[2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone (PubChem CID 134810289) has the molecular formula C21H19N9O and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone
PubChem CID134810289
Molecular FormulaC21H19N9O
Molecular Weight413.45 g/mol
Exact Mass413.17
IUPAC Name[2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCNc2cnc(Nc3ccc(-n4ccnc4)cc3)nc2C1
InChIInChI=1S/C21H19N9O/c31-20(19-24-6-1-7-25-19)29-11-9-23-17-12-26-21(28-18(17)13-29)27-15-2-4-16(5-3-15)30-10-8-22-14-30/h1-8,10,12,14,23H,9,11,13H2,(H,26,27,28)
InChIKeyMLSSUYDTSBCEBQ-UHFFFAOYSA-N
XLogP2.26
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone
CID 134805850
(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone
CID 134809237
(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone
CID 134805534
azepan-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 110464231
(3-imidazol-1-ylphenyl)-piperazin-1-ylmethanone
CID 164591408
4-(5-benzyl-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl)-N-(4-imidazol-1-ylphenyl)-5-methylpyrimidin-2-amine
CID 90165844
azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
4-[2-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]ethyl]phenol
CID 117089740
5-bromo-2-N-(4-imidazol-1-ylphenyl)-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 142898991
3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190588
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727

Frequently Asked Questions

What is the IUPAC name of [2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone (CID 134810289) is [2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1CCNc2cnc(Nc3ccc(-n4ccnc4)cc3)nc2C1.
What is the InChIKey of [2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone?
The InChIKey is MLSSUYDTSBCEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9O/c31-20(19-24-6-1-7-25-19)29-11-9-23-17-12-26-21(28-18(17)13-29)27-15-2-4-16(5-3-15)30-10-8-22-14-30/h1-8,10,12,14,23H,9,11,13H2,(H,26,27,28).
What are the key properties of [2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone?
[2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone has a molecular weight of 413.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 134810289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).