N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine

C18H13IN4 — CID 156686034

IUPACN-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESIc1cccc(Nc2ncc3c(n2)-c2ccccc2C=NC3)c1
InChIInChI=1S/C18H13IN4/c19-14-5-3-6-15(8-14)22-18-21-11-13-10-20-9-12-4-1-2-7-16(12)17(13)23-18/h1-9,11H,10H2,(H,21,22,23)
InChIKeyVUWYOULUSOXQJJ-UHFFFAOYSA-N
MW412.23 g/mol
LogP4.42
Rot. Bonds2

About N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine

N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine (PubChem CID 156686034) has the molecular formula C18H13IN4 and a molecular weight of 412.23 g/mol. Its IUPAC name is N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

Molecular Properties

Compound NameN-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
PubChem CID156686034
Molecular FormulaC18H13IN4
Molecular Weight412.23 g/mol
Exact Mass412.02
IUPAC NameN-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESIc1cccc(Nc2ncc3c(n2)-c2ccccc2C=NC3)c1
InChIInChI=1S/C18H13IN4/c19-14-5-3-6-15(8-14)22-18-21-11-13-10-20-9-12-4-1-2-7-16(12)17(13)23-18/h1-9,11H,10H2,(H,21,22,23)
InChIKeyVUWYOULUSOXQJJ-UHFFFAOYSA-N
XLogP4.42
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 156686073
N-(5-methyl-1H-pyrazol-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 156686090
2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine
CID 156686075
[3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone
CID 156686081
9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851283
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)phenol
CID 59262900
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
CID 11405920
N-(2-methyl-1H-inden-5-yl)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 157222458
N,7-diphenyl-9,10-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 71153713
2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 158241259
2-(3-iodoanilino)-8-propylpyrido[2,3-d]pyrimidin-7-one
CID 10294727
2-[3-(1H-azirin-2-yl)anilino]-5,6-dihydrobenzo[h]quinazolin-9-ol
CID 145026963

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The IUPAC name of N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine (CID 156686034) is N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine.
What is the SMILES notation for N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The canonical SMILES for N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine is Ic1cccc(Nc2ncc3c(n2)-c2ccccc2C=NC3)c1.
What is the InChIKey of N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The InChIKey is VUWYOULUSOXQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN4/c19-14-5-3-6-15(8-14)22-18-21-11-13-10-20-9-12-4-1-2-7-16(12)17(13)23-18/h1-9,11H,10H2,(H,21,22,23).
What are the key properties of N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine has a molecular weight of 412.23 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine is sourced from PubChem (CID 156686034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).