N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

C20H30N8O2 — CID 90052169

IUPACN-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
SMILESCCCNc1nc(NCCc2ccncc2)ncc1C(=O)NCCCNC(=O)CN
InChIInChI=1S/C20H30N8O2/c1-2-7-24-18-16(19(30)25-9-3-8-23-17(29)13-21)14-27-20(28-18)26-12-6-15-4-10-22-11-5-15/h4-5,10-11,14H,2-3,6-9,12-13,21H2,1H3,(H,23,29)(H,25,30)(H2,24,26,27,28)
InChIKeySHZNLJSDGAZGCE-UHFFFAOYSA-N
MW414.51 g/mol
LogP0.54
Rot. Bonds13

About N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (PubChem CID 90052169) has the molecular formula C20H30N8O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
PubChem CID90052169
Molecular FormulaC20H30N8O2
Molecular Weight414.51 g/mol
Exact Mass414.25
IUPAC NameN-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
SMILESCCCNc1nc(NCCc2ccncc2)ncc1C(=O)NCCCNC(=O)CN
InChIInChI=1S/C20H30N8O2/c1-2-7-24-18-16(19(30)25-9-3-8-23-17(29)13-21)14-27-20(28-18)26-12-6-15-4-10-22-11-5-15/h4-5,10-11,14H,2-3,6-9,12-13,21H2,1H3,(H,23,29)(H,25,30)(H2,24,26,27,28)
InChIKeySHZNLJSDGAZGCE-UHFFFAOYSA-N
XLogP0.54
TPSA146.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (CID 90052169) is N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is CCCNc1nc(NCCc2ccncc2)ncc1C(=O)NCCCNC(=O)CN.
What is the InChIKey of N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The InChIKey is SHZNLJSDGAZGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O2/c1-2-7-24-18-16(19(30)25-9-3-8-23-17(29)13-21)14-27-20(28-18)26-12-6-15-4-10-22-11-5-15/h4-5,10-11,14H,2-3,6-9,12-13,21H2,1H3,(H,23,29)(H,25,30)(H2,24,26,27,28).
What are the key properties of N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 0.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 90052169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).