N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide

C18H32N6O3 — CID 134548019

IUPACN-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide
SMILESCNCCCC(C)NC(=O)CNCCNC(=O)CCCn1cnccc1=O
InChIInChI=1S/C18H32N6O3/c1-15(5-3-8-19-2)23-17(26)13-20-10-11-22-16(25)6-4-12-24-14-21-9-7-18(24)27/h7,9,14-15,19-20H,3-6,8,10-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyLOAKWBFXHXKTIQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP-0.77
Rot. Bonds14

About N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide

N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide (PubChem CID 134548019) has the molecular formula C18H32N6O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide
PubChem CID134548019
Molecular FormulaC18H32N6O3
Molecular Weight380.49 g/mol
Exact Mass380.25
IUPAC NameN-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide
SMILESCNCCCC(C)NC(=O)CNCCNC(=O)CCCn1cnccc1=O
InChIInChI=1S/C18H32N6O3/c1-15(5-3-8-19-2)23-17(26)13-20-10-11-22-16(25)6-4-12-24-14-21-9-7-18(24)27/h7,9,14-15,19-20H,3-6,8,10-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyLOAKWBFXHXKTIQ-UHFFFAOYSA-N
XLogP-0.77
TPSA117.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
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 N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide?
The IUPAC name of N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide (CID 134548019) is N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide.
What is the SMILES notation for N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide?
The canonical SMILES for N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide is CNCCCC(C)NC(=O)CNCCNC(=O)CCCn1cnccc1=O.
What is the InChIKey of N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide?
The InChIKey is LOAKWBFXHXKTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O3/c1-15(5-3-8-19-2)23-17(26)13-20-10-11-22-16(25)6-4-12-24-14-21-9-7-18(24)27/h7,9,14-15,19-20H,3-6,8,10-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide?
N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide has a molecular weight of 380.49 g/mol, XLogP of -0.77, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[5-(methylamino)pentan-2-ylamino]-2-oxoethyl]amino]ethyl]-4-(6-oxopyrimidin-1-yl)butanamide is sourced from PubChem (CID 134548019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).