4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C14H22N6O — CID 134787264

IUPAC4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCNc1ncnc2c1CN(C1CCNC1)C(=O)CN2C
InChIInChI=1S/C14H22N6O/c1-3-16-13-11-7-20(10-4-5-15-6-10)12(21)8-19(2)14(11)18-9-17-13/h9-10,15H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyALFNNPLRAUSWCB-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.05
Rot. Bonds3

About 4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134787264) has the molecular formula C14H22N6O and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134787264
Molecular FormulaC14H22N6O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCNc1ncnc2c1CN(C1CCNC1)C(=O)CN2C
InChIInChI=1S/C14H22N6O/c1-3-16-13-11-7-20(10-4-5-15-6-10)12(21)8-19(2)14(11)18-9-17-13/h9-10,15H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyALFNNPLRAUSWCB-UHFFFAOYSA-N
XLogP0.05
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134787264) is 4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CCNc1ncnc2c1CN(C1CCNC1)C(=O)CN2C.
What is the InChIKey of 4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is ALFNNPLRAUSWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O/c1-3-16-13-11-7-20(10-4-5-15-6-10)12(21)8-19(2)14(11)18-9-17-13/h9-10,15H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 290.37 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134787264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).