5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea

C31H54N8O2 — CID 160869033

IUPAC5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@H]1CCCN(CCCN)C1.CC(C)(C)c1ncc(-c2ccc(CNCCCN)cc2)c(=O)[nH]1
InChIInChI=1S/C18H26N4O.C13H28N4O/c1-18(2,3)17-21-12-15(16(23)22-17)14-7-5-13(6-8-14)11-20-10-4-9-19;1-13(2,3)16-12(18)15-11-6-4-8-17(10-11)9-5-7-14/h5-8,12,20H,4,9-11,19H2,1-3H3,(H,21,22,23);11H,4-10,14H2,1-3H3,(H2,15,16,18)/t;11-/m.0/s1
InChIKeySLNAMGUJRHEICA-WUSPCOQVSA-N
MW570.83 g/mol
LogP3.07
Rot. Bonds10

About 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea

5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea (PubChem CID 160869033) has the molecular formula C31H54N8O2 and a molecular weight of 570.83 g/mol. Its IUPAC name is 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea
PubChem CID160869033
Molecular FormulaC31H54N8O2
Molecular Weight570.83 g/mol
Exact Mass570.44
IUPAC Name5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@H]1CCCN(CCCN)C1.CC(C)(C)c1ncc(-c2ccc(CNCCCN)cc2)c(=O)[nH]1
InChIInChI=1S/C18H26N4O.C13H28N4O/c1-18(2,3)17-21-12-15(16(23)22-17)14-7-5-13(6-8-14)11-20-10-4-9-19;1-13(2,3)16-12(18)15-11-6-4-8-17(10-11)9-5-7-14/h5-8,12,20H,4,9-11,19H2,1-3H3,(H,21,22,23);11H,4-10,14H2,1-3H3,(H2,15,16,18)/t;11-/m.0/s1
InChIKeySLNAMGUJRHEICA-WUSPCOQVSA-N
XLogP3.07
TPSA154.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.83
LogP ≤ 53.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea?
The IUPAC name of 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea (CID 160869033) is 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea is CC(C)(C)NC(=O)N[C@H]1CCCN(CCCN)C1.CC(C)(C)c1ncc(-c2ccc(CNCCCN)cc2)c(=O)[nH]1.
What is the InChIKey of 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea?
The InChIKey is SLNAMGUJRHEICA-WUSPCOQVSA-N. The full InChI is InChI=1S/C18H26N4O.C13H28N4O/c1-18(2,3)17-21-12-15(16(23)22-17)14-7-5-13(6-8-14)11-20-10-4-9-19;1-13(2,3)16-12(18)15-11-6-4-8-17(10-11)9-5-7-14/h5-8,12,20H,4,9-11,19H2,1-3H3,(H,21,22,23);11H,4-10,14H2,1-3H3,(H2,15,16,18)/t;11-/m.0/s1.
What are the key properties of 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea?
5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea has a molecular weight of 570.83 g/mol, XLogP of 3.07, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea is sourced from PubChem (CID 160869033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).