1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C18H21N5O3S — CID 18149766

IUPAC1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=C1NCCCCC1Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C18H21N5O3S/c24-15-11(3-1-2-8-19-15)27-17-12-14(20-13(21-17)9-4-5-9)23(10-6-7-10)18(26)22-16(12)25/h9-11H,1-8H2,(H,19,24)(H,22,25,26)
InChIKeyKWXOGAMFHMTZPC-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.45
Rot. Bonds4

About 1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 18149766) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID18149766
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=C1NCCCCC1Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C18H21N5O3S/c24-15-11(3-1-2-8-19-15)27-17-12-14(20-13(21-17)9-4-5-9)23(10-6-7-10)18(26)22-16(12)25/h9-11H,1-8H2,(H,19,24)(H,22,25,26)
InChIKeyKWXOGAMFHMTZPC-UHFFFAOYSA-N
XLogP1.45
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 18149766) is 1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is O=C1NCCCCC1Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1.
What is the InChIKey of 1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is KWXOGAMFHMTZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c24-15-11(3-1-2-8-19-15)27-17-12-14(20-13(21-17)9-4-5-9)23(10-6-7-10)18(26)22-16(12)25/h9-11H,1-8H2,(H,19,24)(H,22,25,26).
What are the key properties of 1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 387.47 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dicyclopropyl-5-(2-oxoazepan-3-yl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18149766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).