7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C19H25N5O3S — CID 7158959

IUPAC7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC1CCN(C(=O)CSc2nc(C3CC3)nc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C19H25N5O3S/c1-11-6-8-24(9-7-11)13(25)10-28-17-14-16(20-15(21-17)12-4-5-12)22(2)19(27)23(3)18(14)26/h11-12H,4-10H2,1-3H3
InChIKeyZMDCCKOPDMKKHP-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.26
Rot. Bonds4

About 7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7158959) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7158959
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC1CCN(C(=O)CSc2nc(C3CC3)nc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C19H25N5O3S/c1-11-6-8-24(9-7-11)13(25)10-28-17-14-16(20-15(21-17)12-4-5-12)22(2)19(27)23(3)18(14)26/h11-12H,4-10H2,1-3H3
InChIKeyZMDCCKOPDMKKHP-UHFFFAOYSA-N
XLogP1.26
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7158959) is 7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is CC1CCN(C(=O)CSc2nc(C3CC3)nc3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of 7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ZMDCCKOPDMKKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-11-6-8-24(9-7-11)13(25)10-28-17-14-16(20-15(21-17)12-4-5-12)22(2)19(27)23(3)18(14)26/h11-12H,4-10H2,1-3H3.
What are the key properties of 7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 403.51 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7158959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).