3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate

C20H26N6O3 — CID 138608019

IUPAC3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(CCCOC(N)=O)c1)C2=O
InChIInChI=1S/C20H26N6O3/c1-3-22-20-23-13-16-17(24-20)25(2)9-10-26(18(16)27)15-8-4-6-14(12-15)7-5-11-29-19(21)28/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H2,21,28)(H,22,23,24)
InChIKeyVRDCQSMNAXADOG-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.03
Rot. Bonds7

About 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate

3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate (PubChem CID 138608019) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate.

Molecular Properties

Compound Name3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate
PubChem CID138608019
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(CCCOC(N)=O)c1)C2=O
InChIInChI=1S/C20H26N6O3/c1-3-22-20-23-13-16-17(24-20)25(2)9-10-26(18(16)27)15-8-4-6-14(12-15)7-5-11-29-19(21)28/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H2,21,28)(H,22,23,24)
InChIKeyVRDCQSMNAXADOG-UHFFFAOYSA-N
XLogP2.03
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate?
The IUPAC name of 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate (CID 138608019) is 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate.
What is the SMILES notation for 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate?
The canonical SMILES for 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate is CCNc1ncc2c(n1)N(C)CCN(c1cccc(CCCOC(N)=O)c1)C2=O.
What is the InChIKey of 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate?
The InChIKey is VRDCQSMNAXADOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-3-22-20-23-13-16-17(24-20)25(2)9-10-26(18(16)27)15-8-4-6-14(12-15)7-5-11-29-19(21)28/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H2,21,28)(H,22,23,24).
What are the key properties of 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate?
3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate has a molecular weight of 398.47 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate is sourced from PubChem (CID 138608019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).