N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

C29H46N8O3 — CID 154651877

IUPACN-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(N)C1CCN(CCc2cccc(-n3ccc(NC=O)nc3=O)c2)CC1.CN1CCN(C(=O)C(C)(C)N)CC1
InChIInChI=1S/C20H27N5O2.C9H19N3O/c1-15(21)17-6-10-24(11-7-17)9-5-16-3-2-4-18(13-16)25-12-8-19(22-14-26)23-20(25)27;1-9(2,10)8(13)12-6-4-11(3)5-7-12/h2-4,8,12-15,17H,5-7,9-11,21H2,1H3,(H,22,23,26,27);4-7,10H2,1-3H3
InChIKeyKIORAOQXQYSNQZ-UHFFFAOYSA-N
MW554.74 g/mol
LogP0.90
Rot. Bonds8

About N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 154651877) has the molecular formula C29H46N8O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound NameN-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID154651877
Molecular FormulaC29H46N8O3
Molecular Weight554.74 g/mol
Exact Mass554.37
IUPAC NameN-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(N)C1CCN(CCc2cccc(-n3ccc(NC=O)nc3=O)c2)CC1.CN1CCN(C(=O)C(C)(C)N)CC1
InChIInChI=1S/C20H27N5O2.C9H19N3O/c1-15(21)17-6-10-24(11-7-17)9-5-16-3-2-4-18(13-16)25-12-8-19(22-14-26)23-20(25)27;1-9(2,10)8(13)12-6-4-11(3)5-7-12/h2-4,8,12-15,17H,5-7,9-11,21H2,1H3,(H,22,23,26,27);4-7,10H2,1-3H3
InChIKeyKIORAOQXQYSNQZ-UHFFFAOYSA-N
XLogP0.90
TPSA142.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (CID 154651877) is N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is CC(N)C1CCN(CCc2cccc(-n3ccc(NC=O)nc3=O)c2)CC1.CN1CCN(C(=O)C(C)(C)N)CC1.
What is the InChIKey of N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is KIORAOQXQYSNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.C9H19N3O/c1-15(21)17-6-10-24(11-7-17)9-5-16-3-2-4-18(13-16)25-12-8-19(22-14-26)23-20(25)27;1-9(2,10)8(13)12-6-4-11(3)5-7-12/h2-4,8,12-15,17H,5-7,9-11,21H2,1H3,(H,22,23,26,27);4-7,10H2,1-3H3.
What are the key properties of N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 554.74 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 154651877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).