3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid

C20H31N5O3 — CID 20622444

IUPAC3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid
SMILESCc1ncc(C(CCCCCCC(=O)NC2=NCCCCN2)CC(=O)O)cn1
InChIInChI=1S/C20H31N5O3/c1-15-23-13-17(14-24-15)16(12-19(27)28)8-4-2-3-5-9-18(26)25-20-21-10-6-7-11-22-20/h13-14,16H,2-12H2,1H3,(H,27,28)(H2,21,22,25,26)
InChIKeySGGFRUDZEQXGQR-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.54
Rot. Bonds10

About 3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid

3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid (PubChem CID 20622444) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid.

Molecular Properties

Compound Name3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid
PubChem CID20622444
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid
SMILESCc1ncc(C(CCCCCCC(=O)NC2=NCCCCN2)CC(=O)O)cn1
InChIInChI=1S/C20H31N5O3/c1-15-23-13-17(14-24-15)16(12-19(27)28)8-4-2-3-5-9-18(26)25-20-21-10-6-7-11-22-20/h13-14,16H,2-12H2,1H3,(H,27,28)(H2,21,22,25,26)
InChIKeySGGFRUDZEQXGQR-UHFFFAOYSA-N
XLogP2.54
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid?
The IUPAC name of 3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid (CID 20622444) is 3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid.
What is the SMILES notation for 3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid?
The canonical SMILES for 3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid is Cc1ncc(C(CCCCCCC(=O)NC2=NCCCCN2)CC(=O)O)cn1.
What is the InChIKey of 3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid?
The InChIKey is SGGFRUDZEQXGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-15-23-13-17(14-24-15)16(12-19(27)28)8-4-2-3-5-9-18(26)25-20-21-10-6-7-11-22-20/h13-14,16H,2-12H2,1H3,(H,27,28)(H2,21,22,25,26).
What are the key properties of 3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid?
3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid has a molecular weight of 389.50 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid is sourced from PubChem (CID 20622444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).