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

C17H21N5O4S — CID 7110383

IUPAC7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(C3CC3)nc2n(C)c1=O
InChIInChI=1S/C17H21N5O4S/c1-20-14-12(16(24)21(2)17(20)25)15(19-13(18-14)10-3-4-10)27-9-11(23)22-5-7-26-8-6-22/h10H,3-9H2,1-2H3
InChIKeyZFTOQPMHLIJRLB-UHFFFAOYSA-N
MW391.45 g/mol
LogP-0.14
Rot. Bonds4

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

7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110383) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110383
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(C3CC3)nc2n(C)c1=O
InChIInChI=1S/C17H21N5O4S/c1-20-14-12(16(24)21(2)17(20)25)15(19-13(18-14)10-3-4-10)27-9-11(23)22-5-7-26-8-6-22/h10H,3-9H2,1-2H3
InChIKeyZFTOQPMHLIJRLB-UHFFFAOYSA-N
XLogP-0.14
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110383) is 7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(C3CC3)nc2n(C)c1=O.
What is the InChIKey of 7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ZFTOQPMHLIJRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-20-14-12(16(24)21(2)17(20)25)15(19-13(18-14)10-3-4-10)27-9-11(23)22-5-7-26-8-6-22/h10H,3-9H2,1-2H3.
What are the key properties of 7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 391.45 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).