4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine

C14H15IN4 — CID 4654987

IUPAC4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
SMILESNc1nc2c(c(-c3ccc(I)cc3)n1)CCCCN2
InChIInChI=1S/C14H15IN4/c15-10-6-4-9(5-7-10)12-11-3-1-2-8-17-13(11)19-14(16)18-12/h4-7H,1-3,8H2,(H3,16,17,18,19)
InChIKeyOBHCJDZYYNJOLY-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.08
Rot. Bonds1

About 4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine

4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine (PubChem CID 4654987) has the molecular formula C14H15IN4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine.

Molecular Properties

Compound Name4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
PubChem CID4654987
Molecular FormulaC14H15IN4
Molecular Weight366.21 g/mol
Exact Mass366.03
IUPAC Name4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
SMILESNc1nc2c(c(-c3ccc(I)cc3)n1)CCCCN2
InChIInChI=1S/C14H15IN4/c15-10-6-4-9(5-7-10)12-11-3-1-2-8-17-13(11)19-14(16)18-12/h4-7H,1-3,8H2,(H3,16,17,18,19)
InChIKeyOBHCJDZYYNJOLY-UHFFFAOYSA-N
XLogP3.08
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 4266444
4-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 5022945
4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 3584449
4-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 3686497
4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 3340685
4-(3-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 5216989
4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 4038280
4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3358925
4-(3-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 5244130
1-(4-fluorophenyl)-3-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123957
4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 5027376
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 4263937

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
The IUPAC name of 4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine (CID 4654987) is 4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine.
What is the SMILES notation for 4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
The canonical SMILES for 4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine is Nc1nc2c(c(-c3ccc(I)cc3)n1)CCCCN2.
What is the InChIKey of 4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
The InChIKey is OBHCJDZYYNJOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4/c15-10-6-4-9(5-7-10)12-11-3-1-2-8-17-13(11)19-14(16)18-12/h4-7H,1-3,8H2,(H3,16,17,18,19).
What are the key properties of 4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine has a molecular weight of 366.21 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine is sourced from PubChem (CID 4654987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).