2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

C19H29Cl2N5O — CID 154890771

IUPAC2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCCOCc1nc2c(c(NCCCc3ccccn3)n1)CCNCC2.Cl.Cl
InChIInChI=1S/C19H27N5O.2ClH/c1-2-25-14-18-23-17-9-13-20-12-8-16(17)19(24-18)22-11-5-7-15-6-3-4-10-21-15;;/h3-4,6,10,20H,2,5,7-9,11-14H2,1H3,(H,22,23,24);2*1H
InChIKeyLLFLYMQUNVUYQR-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.98
Rot. Bonds8

About 2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (PubChem CID 154890771) has the molecular formula C19H29Cl2N5O and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.

Molecular Properties

Compound Name2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
PubChem CID154890771
Molecular FormulaC19H29Cl2N5O
Molecular Weight414.38 g/mol
Exact Mass413.17
IUPAC Name2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCCOCc1nc2c(c(NCCCc3ccccn3)n1)CCNCC2.Cl.Cl
InChIInChI=1S/C19H27N5O.2ClH/c1-2-25-14-18-23-17-9-13-20-12-8-16(17)19(24-18)22-11-5-7-15-6-3-4-10-21-15;;/h3-4,6,10,20H,2,5,7-9,11-14H2,1H3,(H,22,23,24);2*1H
InChIKeyLLFLYMQUNVUYQR-UHFFFAOYSA-N
XLogP2.98
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.98
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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Related Compounds

2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56892522
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56884614
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56911550
2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95896557
2-(ethoxymethyl)-N-methyl-N-(2-phenoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56893244
N-[3-(2-ethoxyphenyl)propyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56750060
2-(ethoxymethyl)-N-propyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472621
2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56896361
2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56888235
4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 171687034
4-ethyl-2-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738508
N-ethyl-3-pyridin-2-ylpropan-1-amine
CID 59134802

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The IUPAC name of 2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (CID 154890771) is 2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.
What is the SMILES notation for 2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The canonical SMILES for 2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is CCOCc1nc2c(c(NCCCc3ccccn3)n1)CCNCC2.Cl.Cl.
What is the InChIKey of 2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The InChIKey is LLFLYMQUNVUYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.2ClH/c1-2-25-14-18-23-17-9-13-20-12-8-16(17)19(24-18)22-11-5-7-15-6-3-4-10-21-15;;/h3-4,6,10,20H,2,5,7-9,11-14H2,1H3,(H,22,23,24);2*1H.
What are the key properties of 2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride has a molecular weight of 414.38 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is sourced from PubChem (CID 154890771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).