4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C18H28N6O — CID 56892633

IUPAC4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCCN(CC)C(CNc1nc(N)nc2c1CCNCC2)c1ccco1
InChIInChI=1S/C18H28N6O/c1-3-24(4-2)15(16-6-5-11-25-16)12-21-17-13-7-9-20-10-8-14(13)22-18(19)23-17/h5-6,11,15,20H,3-4,7-10,12H2,1-2H3,(H3,19,21,22,23)
InChIKeyCTWNHLFATABZQR-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.84
Rot. Bonds7

About 4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56892633) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56892633
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCCN(CC)C(CNc1nc(N)nc2c1CCNCC2)c1ccco1
InChIInChI=1S/C18H28N6O/c1-3-24(4-2)15(16-6-5-11-25-16)12-21-17-13-7-9-20-10-8-14(13)22-18(19)23-17/h5-6,11,15,20H,3-4,7-10,12H2,1-2H3,(H3,19,21,22,23)
InChIKeyCTWNHLFATABZQR-UHFFFAOYSA-N
XLogP1.84
TPSA92.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 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) is 4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is CCN(CC)C(CNc1nc(N)nc2c1CCNCC2)c1ccco1.
What is the InChIKey of 4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is CTWNHLFATABZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-3-24(4-2)15(16-6-5-11-25-16)12-21-17-13-7-9-20-10-8-14(13)22-18(19)23-17/h5-6,11,15,20H,3-4,7-10,12H2,1-2H3,(H3,19,21,22,23).
What are the key properties of 4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 344.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56892633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).