N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide

C31H34N4O3 — CID 70987427

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nc2c(c(=O)n1Cc1ccccc1)OC1C=CC=CC21)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C31H34N4O3/c1-3-25(34(19-9-18-32)30(36)23-16-14-21(2)15-17-23)29-33-27-24-12-7-8-13-26(24)38-28(27)31(37)35(29)20-22-10-5-4-6-11-22/h4-8,10-17,24-26H,3,9,18-20,32H2,1-2H3
InChIKeyKCZJEFCBKCWMBI-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.51
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide (PubChem CID 70987427) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
PubChem CID70987427
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nc2c(c(=O)n1Cc1ccccc1)OC1C=CC=CC21)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C31H34N4O3/c1-3-25(34(19-9-18-32)30(36)23-16-14-21(2)15-17-23)29-33-27-24-12-7-8-13-26(24)38-28(27)31(37)35(29)20-22-10-5-4-6-11-22/h4-8,10-17,24-26H,3,9,18-20,32H2,1-2H3
InChIKeyKCZJEFCBKCWMBI-UHFFFAOYSA-N
XLogP4.51
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide (CID 70987427) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide is CCC(c1nc2c(c(=O)n1Cc1ccccc1)OC1C=CC=CC21)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
The InChIKey is KCZJEFCBKCWMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-3-25(34(19-9-18-32)30(36)23-16-14-21(2)15-17-23)29-33-27-24-12-7-8-13-26(24)38-28(27)31(37)35(29)20-22-10-5-4-6-11-22/h4-8,10-17,24-26H,3,9,18-20,32H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide has a molecular weight of 510.64 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 70987427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).