4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide

C25H39N5O — CID 71040584

IUPAC4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide
SMILESCCN(CCCNC(=O)C1CCC(N)CC1)CCCc1ccc(C2=NCC=CN2)cc1
InChIInChI=1S/C25H39N5O/c1-2-30(19-5-17-29-25(31)22-11-13-23(26)14-12-22)18-3-6-20-7-9-21(10-8-20)24-27-15-4-16-28-24/h4,7-10,15,22-23H,2-3,5-6,11-14,16-19,26H2,1H3,(H,27,28)(H,29,31)
InChIKeyMWDQFXDRSZAHMY-UHFFFAOYSA-N
MW425.62 g/mol
LogP2.83
Rot. Bonds11

About 4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide

4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide (PubChem CID 71040584) has the molecular formula C25H39N5O and a molecular weight of 425.62 g/mol. Its IUPAC name is 4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide
PubChem CID71040584
Molecular FormulaC25H39N5O
Molecular Weight425.62 g/mol
Exact Mass425.32
IUPAC Name4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide
SMILESCCN(CCCNC(=O)C1CCC(N)CC1)CCCc1ccc(C2=NCC=CN2)cc1
InChIInChI=1S/C25H39N5O/c1-2-30(19-5-17-29-25(31)22-11-13-23(26)14-12-22)18-3-6-20-7-9-21(10-8-20)24-27-15-4-16-28-24/h4,7-10,15,22-23H,2-3,5-6,11-14,16-19,26H2,1H3,(H,27,28)(H,29,31)
InChIKeyMWDQFXDRSZAHMY-UHFFFAOYSA-N
XLogP2.83
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide (CID 71040584) is 4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide is CCN(CCCNC(=O)C1CCC(N)CC1)CCCc1ccc(C2=NCC=CN2)cc1.
What is the InChIKey of 4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide?
The InChIKey is MWDQFXDRSZAHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O/c1-2-30(19-5-17-29-25(31)22-11-13-23(26)14-12-22)18-3-6-20-7-9-21(10-8-20)24-27-15-4-16-28-24/h4,7-10,15,22-23H,2-3,5-6,11-14,16-19,26H2,1H3,(H,27,28)(H,29,31).
What are the key properties of 4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide?
4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide has a molecular weight of 425.62 g/mol, XLogP of 2.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 71040584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).