N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide

C19H23N5O5S — CID 135900542

IUPACN-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1
InChIInChI=1S/C19H23N5O5S/c1-28-12-6-4-11(5-7-12)17(26)22-15-16(20)23-19(24-18(15)27)30-10-14(25)21-9-13-3-2-8-29-13/h4-7,13H,2-3,8-10H2,1H3,(H,21,25)(H,22,26)(H3,20,23,24,27)
InChIKeyBOFOKBSBSFVNJH-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.00
Rot. Bonds8

About N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide

N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide (PubChem CID 135900542) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide
PubChem CID135900542
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC NameN-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1
InChIInChI=1S/C19H23N5O5S/c1-28-12-6-4-11(5-7-12)17(26)22-15-16(20)23-19(24-18(15)27)30-10-14(25)21-9-13-3-2-8-29-13/h4-7,13H,2-3,8-10H2,1H3,(H,21,25)(H,22,26)(H3,20,23,24,27)
InChIKeyBOFOKBSBSFVNJH-UHFFFAOYSA-N
XLogP1.00
TPSA148.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide (CID 135900542) is N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1.
What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The InChIKey is BOFOKBSBSFVNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-28-12-6-4-11(5-7-12)17(26)22-15-16(20)23-19(24-18(15)27)30-10-14(25)21-9-13-3-2-8-29-13/h4-7,13H,2-3,8-10H2,1H3,(H,21,25)(H,22,26)(H3,20,23,24,27).
What are the key properties of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide?
N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide has a molecular weight of 433.49 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 135900542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).