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

C16H20N4O2 — CID 3340685

IUPAC4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
SMILESCOc1ccc(OC)c(-c2nc(N)nc3c2CCCCN3)c1
InChIInChI=1S/C16H20N4O2/c1-21-10-6-7-13(22-2)12(9-10)14-11-5-3-4-8-18-15(11)20-16(17)19-14/h6-7,9H,3-5,8H2,1-2H3,(H3,17,18,19,20)
InChIKeyXDTLWVJFRAFFKB-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.49
Rot. Bonds3

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

4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine (PubChem CID 3340685) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
PubChem CID3340685
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
SMILESCOc1ccc(OC)c(-c2nc(N)nc3c2CCCCN3)c1
InChIInChI=1S/C16H20N4O2/c1-21-10-6-7-13(22-2)12(9-10)14-11-5-3-4-8-18-15(11)20-16(17)19-14/h6-7,9H,3-5,8H2,1-2H3,(H3,17,18,19,20)
InChIKeyXDTLWVJFRAFFKB-UHFFFAOYSA-N
XLogP2.49
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 3686497
4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 4266444
4-(3-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 5244130
3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3880317
4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 3584449
4,6-bis(2,5-dimethoxyphenyl)pyrimidin-2-amine
CID 75359779
1-(4-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3987302
4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 4654987
2-[3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3361232
2-(2,5-dimethoxyphenyl)-4-methylpyridin-3-amine
CID 114051131
2-(2,5-dimethoxyphenyl)pyrimidin-4-amine
CID 62204234
2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 5156796

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine (CID 3340685) is 4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine is COc1ccc(OC)c(-c2nc(N)nc3c2CCCCN3)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
The InChIKey is XDTLWVJFRAFFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-21-10-6-7-13(22-2)12(9-10)14-11-5-3-4-8-18-15(11)20-16(17)19-14/h6-7,9H,3-5,8H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine has a molecular weight of 300.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine is sourced from PubChem (CID 3340685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).