ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione

C27H33N7O3 — CID 145007728

IUPACethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione
SMILESCC.CC.O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccn1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H21N7O3.2C2H6/c31-20-17-4-1-2-5-19(17)30(23(33)27-20)15-16-6-9-24-18(14-16)21(32)28-10-12-29(13-11-28)22-25-7-3-8-26-22;2*1-2/h1-9,14H,10-13,15H2,(H,27,31,33);2*1-2H3
InChIKeyRFLZBESUHWCIAJ-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.94
Rot. Bonds4

About ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione

ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione (PubChem CID 145007728) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Nameethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione
PubChem CID145007728
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Nameethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione
SMILESCC.CC.O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccn1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H21N7O3.2C2H6/c31-20-17-4-1-2-5-19(17)30(23(33)27-20)15-16-6-9-24-18(14-16)21(32)28-10-12-29(13-11-28)22-25-7-3-8-26-22;2*1-2/h1-9,14H,10-13,15H2,(H,27,31,33);2*1-2H3
InChIKeyRFLZBESUHWCIAJ-UHFFFAOYSA-N
XLogP2.94
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione?
The IUPAC name of ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione (CID 145007728) is ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione is CC.CC.O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccn1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione?
The InChIKey is RFLZBESUHWCIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3.2C2H6/c31-20-17-4-1-2-5-19(17)30(23(33)27-20)15-16-6-9-24-18(14-16)21(32)28-10-12-29(13-11-28)22-25-7-3-8-26-22;2*1-2/h1-9,14H,10-13,15H2,(H,27,31,33);2*1-2H3.
What are the key properties of ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione?
ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione has a molecular weight of 503.61 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 145007728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).