4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

C17H20N6O3 — CID 56896948

IUPAC4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
SMILESO=C(Cc1cc(=O)[nH][nH]c1=O)N1CCc2ncnc(NC3CC3)c2CC1
InChIInChI=1S/C17H20N6O3/c24-14-7-10(17(26)22-21-14)8-15(25)23-5-3-12-13(4-6-23)18-9-19-16(12)20-11-1-2-11/h7,9,11H,1-6,8H2,(H,21,24)(H,22,26)(H,18,19,20)
InChIKeyVHQXCQHUTHPONH-UHFFFAOYSA-N
MW356.39 g/mol
LogP-0.40
Rot. Bonds4

About 4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione (PubChem CID 56896948) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione.

Molecular Properties

Compound Name4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
PubChem CID56896948
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
SMILESO=C(Cc1cc(=O)[nH][nH]c1=O)N1CCc2ncnc(NC3CC3)c2CC1
InChIInChI=1S/C17H20N6O3/c24-14-7-10(17(26)22-21-14)8-15(25)23-5-3-12-13(4-6-23)18-9-19-16(12)20-11-1-2-11/h7,9,11H,1-6,8H2,(H,21,24)(H,22,26)(H,18,19,20)
InChIKeyVHQXCQHUTHPONH-UHFFFAOYSA-N
XLogP-0.40
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione?
The IUPAC name of 4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione (CID 56896948) is 4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione.
What is the SMILES notation for 4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione?
The canonical SMILES for 4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione is O=C(Cc1cc(=O)[nH][nH]c1=O)N1CCc2ncnc(NC3CC3)c2CC1.
What is the InChIKey of 4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione?
The InChIKey is VHQXCQHUTHPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c24-14-7-10(17(26)22-21-14)8-15(25)23-5-3-12-13(4-6-23)18-9-19-16(12)20-11-1-2-11/h7,9,11H,1-6,8H2,(H,21,24)(H,22,26)(H,18,19,20).
What are the key properties of 4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione?
4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione has a molecular weight of 356.39 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione is sourced from PubChem (CID 56896948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).