2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C17H24N4O2 — CID 56892522

IUPAC2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NCCc3ccco3)n1)CCNCC2
InChIInChI=1S/C17H24N4O2/c1-2-22-12-16-20-15-7-9-18-8-6-14(15)17(21-16)19-10-5-13-4-3-11-23-13/h3-4,11,18H,2,5-10,12H2,1H3,(H,19,20,21)
InChIKeyBIKYGUUGYRYUQG-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.95
Rot. Bonds7

About 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56892522) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56892522
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NCCc3ccco3)n1)CCNCC2
InChIInChI=1S/C17H24N4O2/c1-2-22-12-16-20-15-7-9-18-8-6-14(15)17(21-16)19-10-5-13-4-3-11-23-13/h3-4,11,18H,2,5-10,12H2,1H3,(H,19,20,21)
InChIKeyBIKYGUUGYRYUQG-UHFFFAOYSA-N
XLogP1.95
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
CID 154890771
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
2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 56917648
2-(ethoxymethyl)-N-propyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472621
2-[[2-(furan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]-N-methylethanesulfonamide;dihydrochloride
CID 154891988
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-(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)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738982
2-(ethoxymethyl)-N-methyl-N-(2-phenoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56893244
4-N-[2-(furan-2-yl)ethyl]-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80987278
4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56892633
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

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56892522) is 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCOCc1nc2c(c(NCCc3ccco3)n1)CCNCC2.
What is the InChIKey of 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is BIKYGUUGYRYUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-22-12-16-20-15-7-9-18-8-6-14(15)17(21-16)19-10-5-13-4-3-11-23-13/h3-4,11,18H,2,5-10,12H2,1H3,(H,19,20,21).
What are the key properties of 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 316.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56892522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).