7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C19H33N5O — CID 56888975

IUPAC7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCOCCNc1nc(C)nc2c1CCN(CC1CCC(N)CC1)CC2
InChIInChI=1S/C19H33N5O/c1-14-22-18-8-11-24(13-15-3-5-16(20)6-4-15)10-7-17(18)19(23-14)21-9-12-25-2/h15-16H,3-13,20H2,1-2H3,(H,21,22,23)
InChIKeyRQELYYYQLXVZLC-UHFFFAOYSA-N
MW347.51 g/mol
LogP1.76
Rot. Bonds6

About 7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56888975) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56888975
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCOCCNc1nc(C)nc2c1CCN(CC1CCC(N)CC1)CC2
InChIInChI=1S/C19H33N5O/c1-14-22-18-8-11-24(13-15-3-5-16(20)6-4-15)10-7-17(18)19(23-14)21-9-12-25-2/h15-16H,3-13,20H2,1-2H3,(H,21,22,23)
InChIKeyRQELYYYQLXVZLC-UHFFFAOYSA-N
XLogP1.76
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56888975) is 7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is COCCNc1nc(C)nc2c1CCN(CC1CCC(N)CC1)CC2.
What is the InChIKey of 7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is RQELYYYQLXVZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-14-22-18-8-11-24(13-15-3-5-16(20)6-4-15)10-7-17(18)19(23-14)21-9-12-25-2/h15-16H,3-13,20H2,1-2H3,(H,21,22,23).
What are the key properties of 7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 347.51 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56888975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).