4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide

C27H31N5O3S — CID 118515289

IUPAC4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCOc1cccc(COc2nc(N3CCN(CC4CC4)CC3)ncc2Sc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C27H31N5O3S/c1-34-22-4-2-3-20(15-22)18-35-26-24(36-23-9-7-21(8-10-23)25(28)33)16-29-27(30-26)32-13-11-31(12-14-32)17-19-5-6-19/h2-4,7-10,15-16,19H,5-6,11-14,17-18H2,1H3,(H2,28,33)
InChIKeyCMQFWYBQXJJRSP-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.85
Rot. Bonds10

About 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide

4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515289) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515289
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCOc1cccc(COc2nc(N3CCN(CC4CC4)CC3)ncc2Sc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C27H31N5O3S/c1-34-22-4-2-3-20(15-22)18-35-26-24(36-23-9-7-21(8-10-23)25(28)33)16-29-27(30-26)32-13-11-31(12-14-32)17-19-5-6-19/h2-4,7-10,15-16,19H,5-6,11-14,17-18H2,1H3,(H2,28,33)
InChIKeyCMQFWYBQXJJRSP-UHFFFAOYSA-N
XLogP3.85
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (CID 118515289) is 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is COc1cccc(COc2nc(N3CCN(CC4CC4)CC3)ncc2Sc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is CMQFWYBQXJJRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-34-22-4-2-3-20(15-22)18-35-26-24(36-23-9-7-21(8-10-23)25(28)33)16-29-27(30-26)32-13-11-31(12-14-32)17-19-5-6-19/h2-4,7-10,15-16,19H,5-6,11-14,17-18H2,1H3,(H2,28,33).
What are the key properties of 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 505.64 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).